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Structural formula: P

Force-field: Fe-P.eam.fs

Space group : P2/c

JARVIS ID: JLMP-1576

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Elastic tensor (GPa)

Elastic tensor for the conventional cell of the system were calculated with LAMMPS in.elastic script at 0 K [Source] . Similar script can be used for temperature dependent elastic constants and will be available here soon. WARNING! Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk

45.3 14.6 -0.3 -0.0 0.0 0.0
14.6 17.2 0.2 -0.0 -0.0 -0.0
-0.3 0.2 -0.0 0.0 -0.0 -0.0
-0.0 -0.0 0.0 -0.0 -0.0 -0.0
0.0 -0.0 -0.0 -0.0 0.0 0.0
0.0 -0.0 -0.0 -0.0 0.0 14.6

Bv: 10.2 GPa

Gv: 6.1 GPa

Vacancy-formation energy (eV)

Vacancy formation energies were calculated by deleting the symmterically distinct atoms in the system [Source]. In the table, vacancy forming element, its multiplicity, and defect-formation energy are given. The reference element cohesive energies were calculated with the most stable structure for the element found on materials project database. Defect structures were constructed with the fully-relaxed bulk system as input. For defect-structures energetics calculations, constant volume ensemble was used. We impose the defect structures to be at least 1.5 nm large in all directions.

Element Mult. Value
P 4 1.627 Download cif file
P 4 1.672 Download cif file
P 4 0.504 Download cif file
P 4 1.567 Download cif file
P 4 1.526 Download cif file
P 4 1.637 Download cif file
P 4 1.696 Download cif file
P 4 0.72 Download cif file
P 4 1.534 Download cif file
P 4 1.549 Download cif file
P 4 1.62 Download cif file
P 4 1.53 Download cif file
P 4 0.633 Download cif file
P 4 0.452 Download cif file
P 4 0.542 Download cif file
P 4 1.687 Download cif file
P 4 1.516 Download cif file
P 4 1.51 Download cif file
P 4 1.319 Download cif file
P 4 1.333 Download cif file
P 4 1.663 Download cif file

Surface energy (J/m2)

Surface energies were calculated for symmterically distinct crystal surfaces . In the table, (hkl) indices and surface enegies are given. For surface-structure energetics, constant volume ensemble was used. We impose the slab thickness to be at least 2 nm and vaccum size of 2.5 nm. The maximum miller index is taken as 3.

Surface Value
(2 0 3) 0.317 Download cif file
(1 1 1) 0.318 Download cif file
(1 0 3) 0.319 Download cif file
(0 2 1) 0.326 Download cif file
(3 0 -1) 0.327 Download cif file
(2 0 -3) 0.329 Download cif file
(1 0 -2) 0.332 Download cif file
(1 0 2) 0.332 Download cif file
(3 0 -2) 0.334 Download cif file
(3 0 2) 0.335 Download cif file
(1 0 -1) 0.335 Download cif file
(1 0 -3) 0.335 Download cif file
(3 0 1) 0.335 Download cif file
(1 0 1) 0.336 Download cif file
(0 3 1) 0.337 Download cif file
(3 3 -1) 0.338 Download cif file
(0 3 2) 0.338 Download cif file
(0 2 3) 0.34 Download cif file
(2 2 -1) 0.342 Download cif file
(2 0 -1) 0.343 Download cif file
(1 2 0) 0.344 Download cif file
(3 1 -3) 0.345 Download cif file
(2 1 -2) 0.345 Download cif file
(1 0 0) 0.346 Download cif file
(1 2 2) 0.346 Download cif file
(1 2 -2) 0.346 Download cif file
(2 3 0) 0.346 Download cif file
(1 1 3) 0.347 Download cif file
(1 1 0) 0.349 Download cif file
(1 1 -1) 0.35 Download cif file
(3 1 -1) 0.351 Download cif file
(3 1 -2) 0.351 Download cif file
(3 3 2) 0.351 Download cif file
(1 2 -1) 0.352 Download cif file
(3 3 -2) 0.352 Download cif file
(2 1 -1) 0.353 Download cif file
(3 2 -2) 0.353 Download cif file
(1 2 3) 0.354 Download cif file
(2 3 -1) 0.354 Download cif file
(3 2 -1) 0.354 Download cif file
(2 3 3) 0.354 Download cif file
(3 2 1) 0.356 Download cif file
(1 1 -2) 0.356 Download cif file
(2 2 1) 0.359 Download cif file
(2 3 -3) 0.363 Download cif file
(1 2 -3) 0.364 Download cif file
(0 1 3) 0.364 Download cif file
(2 2 -3) 0.365 Download cif file
(2 0 1) 0.365 Download cif file
(0 1 2) 0.368 Download cif file
(2 1 3) 0.369 Download cif file
(2 3 -2) 0.371 Download cif file
(1 2 1) 0.371 Download cif file
(1 3 -1) 0.375 Download cif file
(3 3 1) 0.376 Download cif file
(3 2 2) 0.376 Download cif file
(3 1 0) 0.377 Download cif file
(1 3 3) 0.377 Download cif file
(1 3 2) 0.378 Download cif file
(2 3 1) 0.378 Download cif file
(2 3 2) 0.378 Download cif file
(0 1 0) 0.379 Download cif file
(0 1 1) 0.379 Download cif file
(1 3 -3) 0.379 Download cif file
(3 2 0) 0.38 Download cif file
(2 1 -3) 0.38 Download cif file
(1 1 2) 0.38 Download cif file
(1 3 1) 0.384 Download cif file
(1 3 -2) 0.386 Download cif file
(3 1 3) 0.387 Download cif file
(2 2 3) 0.388 Download cif file
(3 2 3) 0.388 Download cif file
(3 2 -3) 0.39 Download cif file
(1 3 0) 0.39 Download cif file
(2 1 0) 0.392 Download cif file
(2 1 2) 0.393 Download cif file
(3 1 2) 0.395 Download cif file
(2 1 1) 0.399 Download cif file
(1 1 -3) 0.4 Download cif file
(3 1 1) 0.401 Download cif file
(0 0 1) 0.546 Download cif file

Phonon

Phonons were obtained by making an interface of JARVIS-FF with Phonopy package at 0 K [Source] . For deformed-structures, constant volume ensemble was used. The deofrmed structures were taken of at least 1.5 nm size in all directions. The band-indices for phonon bandstructure was obtained with Pymatgen. The phonon representation were obtained with phonopy. "I" and "R" denotes infrared and Raman active modes respectively

Visualize Phonons here
Phonon mode (cm-1) Representation
-0.0013422949 None
-0.0003282843 None
30.0169143263 None
44.099833074 None
44.2111906261 None
50.690077888 None
68.602175425 None
69.2835632505 None
70.7708862097 None
76.8576784909 None
77.2804986606 None
84.8702820177 None
85.3392541915 None
90.1078424727 None
96.9410670131 None
98.9414108497 None
100.725296822 None
101.838708962 None
106.244182674 None
108.704524746 None
110.151169422 None
113.771309917 None
115.61952894 None
117.683206551 None
120.314916991 None
120.404013199 None
121.062342845 None
123.563686351 None
124.157728249 None
126.944649826 None
128.592695284 None
131.024947745 None
132.238206907 None
133.816468319 None
135.376809205 None
137.994553018 None
139.158046028 None
140.892374028 None
141.161633542 None
143.670328785 None
144.677847214 None
145.64611994 None
145.761048998 None
146.582936334 None
147.840150532 None
149.146371285 None
152.206319155 None
152.234800536 None
152.794429352 None
155.81126532 None
157.163726657 None
158.74884823 None
159.007550668 None
161.394722171 None
162.546460695 None
165.291310707 None
167.358789235 None
169.934884738 None
170.989529347 None
171.780361108 None
173.492014257 None
175.072999963 None
175.733271613 None
178.289094058 None
179.432334763 None
179.46983596 None
182.844319667 None
183.972838137 None
185.138392077 None
187.654122953 None
188.280279738 None
188.959769796 None
192.025150837 None
193.729541703 None
194.599017895 None
195.286902072 None
197.092174363 None
198.478510584 None
198.987015303 None
202.256980657 None
203.507307066 None
205.044166898 None
205.552977218 None
207.865215378 None
209.239442427 None
210.293819348 None
210.899092293 None
214.770294314 None
215.54049021 None
217.540218052 None
218.264816572 None
222.573830209 None
222.830331259 None
225.341581289 None
229.091889737 None
229.856920801 None
232.480936631 None
238.406465417 None
238.792056892 None
247.336674267 None
248.319880296 None
248.607489509 None
250.717849166 None
250.856623997 None
252.736924831 None
254.829639235 None
257.537869799 None
258.412611088 None
260.527165868 None
262.341005226 None
262.707573056 None
263.073389589 None
264.285215283 None
266.026391654 None
267.594839274 None
268.314130522 None
270.41697091 None
272.279368647 None
273.500190234 None
274.992057883 None
275.115721086 None
277.950963945 None
278.277995646 None
279.868334926 None
286.425878962 None
All phonon mode at Gamma point (cm-1)
-0.0013423121
-0.0013422529
-0.0003283489
-0.0003282325
-0.0002212826
-0.0002211066
30.0169143263
44.099833074
44.2111906261
50.690077888
68.602175425
69.2835632505
70.7708862097
76.8576784909
77.2804986606
84.8702820177
85.3392541915
90.1078424727
96.9410670131
98.9414108497
100.725296822
101.838708962
106.244182674
108.704524746
110.151169422
113.771309917
115.61952894
117.683206551
120.314916991
120.404013199
121.062342845
123.563686351
124.157728249
126.944649826
128.592695284
131.024947745
132.238206907
133.816468319
135.376809205
137.994553018
139.158046028
140.892374028
141.161633542
143.670328785
144.677847214
145.64611994
145.761048998
146.582936334
147.840150532
149.146371285
152.206319155
152.234800536
152.794429352
155.81126532
157.163726657
158.74884823
159.007550668
161.394722171
162.546460695
165.291310707
167.358789235
169.934884738
170.989529347
171.780361108
173.492014257
175.072999963
175.733271613
178.289094058
179.432334763
179.46983596
182.844319667
183.972838137
185.138392077
187.654122953
188.280279738
188.959769796
192.025150837
193.729541703
194.599017895
195.286902072
197.092174363
198.478510584
198.987015303
202.256980657
203.507307066
205.044166898
205.552977218
207.865215378
209.239442427
210.293819348
210.899092293
214.770294314
215.54049021
217.540218052
218.264816572
222.573830209
222.830331259
225.341581289
229.091889737
229.856920801
232.480936631
238.406465417
238.792056892
247.336674267
248.319880296
248.607489509
250.717849166
250.856623997
252.736924831
254.829639235
257.537869799
258.412611088
260.527165868
262.341005226
262.707573056
263.073389589
264.285215283
266.026391654
267.594839274
268.314130522
270.41697091
272.279368647
273.500190234
274.992057883
275.115721086
277.950963945
278.277995646
279.868334926
286.425878962

See also

Links to other databases or papers are provided below

None

mp-568348

Energy above hull from mp (eV): 0.0