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Structural formula: FeP4

Force-field: Fe-P.eam.fs

Space group : Pc

JARVIS ID: JLMP-1583

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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

108.2 54.6 41.5 0.0 32.5 0.0
54.6 121.2 37.7 -0.0 -8.1 0.0
41.5 37.7 101.9 -0.0 -4.1 0.0
0.0 -0.0 -0.0 22.5 -0.0 -4.7
32.5 -8.1 -4.1 -0.0 9.7 -0.0
0.0 0.0 0.0 -4.7 -0.0 33.7

Bv: 66.5 GPa

Gv: 26.3 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
Fe 2 2.825 Download cif file
Fe 2 2.878 Download cif file
Fe 2 3.013 Download cif file
P 2 2.062 Download cif file
P 2 2.025 Download cif file
P 2 1.857 Download cif file
P 2 1.832 Download cif file
P 2 1.928 Download cif file
P 2 1.939 Download cif file
P 2 1.994 Download cif file
P 2 1.945 Download cif file
P 2 2.048 Download cif file
P 2 2.054 Download cif file
P 2 1.956 Download cif file
P 2 1.99 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
(1 1 0) 0.488 Download cif file
(1 0 2) 0.54 Download cif file
(1 2 0) 0.558 Download cif file
(2 0 3) 0.579 Download cif file
(1 0 1) 0.603 Download cif file
(1 0 3) 0.605 Download cif file
(2 3 0) 0.624 Download cif file
(2 0 -1) 0.656 Download cif file
(3 1 2) 0.677 Download cif file
(1 2 -1) 0.678 Download cif file
(2 2 -1) 0.679 Download cif file
(3 3 -1) 0.682 Download cif file
(3 1 -1) 0.687 Download cif file
(3 0 2) 0.689 Download cif file
(0 0 1) 0.691 Download cif file
(1 0 -3) 0.691 Download cif file
(2 0 1) 0.692 Download cif file
(3 0 1) 0.692 Download cif file
(3 0 -2) 0.694 Download cif file
(3 2 -1) 0.694 Download cif file
(3 3 1) 0.696 Download cif file
(3 1 0) 0.697 Download cif file
(0 1 2) 0.697 Download cif file
(3 1 -2) 0.698 Download cif file
(0 3 2) 0.699 Download cif file
(3 1 1) 0.7 Download cif file
(0 1 1) 0.701 Download cif file
(2 1 2) 0.702 Download cif file
(3 2 1) 0.704 Download cif file
(3 1 3) 0.704 Download cif file
(2 1 0) 0.705 Download cif file
(3 3 -2) 0.706 Download cif file
(1 1 1) 0.708 Download cif file
(2 1 -2) 0.711 Download cif file
(2 2 -3) 0.711 Download cif file
(1 0 -2) 0.713 Download cif file
(1 3 0) 0.715 Download cif file
(2 2 1) 0.718 Download cif file
(2 3 -1) 0.72 Download cif file
(3 0 -1) 0.721 Download cif file
(3 2 2) 0.722 Download cif file
(2 0 -3) 0.722 Download cif file
(1 3 -3) 0.723 Download cif file
(1 2 1) 0.724 Download cif file
(2 3 1) 0.724 Download cif file
(3 2 0) 0.733 Download cif file
(3 2 3) 0.735 Download cif file
(2 3 -3) 0.736 Download cif file
(2 1 -1) 0.737 Download cif file
(2 1 -3) 0.737 Download cif file
(0 2 3) 0.737 Download cif file
(0 1 3) 0.737 Download cif file
(3 2 -3) 0.738 Download cif file
(3 1 -3) 0.738 Download cif file
(2 1 1) 0.741 Download cif file
(0 3 1) 0.742 Download cif file
(1 1 -2) 0.743 Download cif file
(1 1 2) 0.743 Download cif file
(2 3 -2) 0.744 Download cif file
(3 2 -2) 0.75 Download cif file
(1 3 -1) 0.75 Download cif file
(1 3 1) 0.752 Download cif file
(1 2 -2) 0.752 Download cif file
(1 0 -1) 0.757 Download cif file
(1 1 -3) 0.757 Download cif file
(1 2 -3) 0.763 Download cif file
(3 3 2) 0.764 Download cif file
(1 3 3) 0.767 Download cif file
(2 1 3) 0.776 Download cif file
(1 1 3) 0.778 Download cif file
(1 2 3) 0.781 Download cif file
(2 3 3) 0.788 Download cif file
(1 3 2) 0.798 Download cif file
(2 2 3) 0.8 Download cif file
(0 1 0) 0.804 Download cif file
(1 2 2) 0.818 Download cif file
(2 3 2) 0.824 Download cif file
(1 3 -2) 0.829 Download cif file
(1 0 0) 0.835 Download cif file
(1 1 -1) 0.835 Download cif file
(0 2 1) 0.839 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
-0.0007600174 None
52.8818346667 A I+R
55.3736755032 A I+R
61.6233542377 A I+R
70.216462425 A I+R
76.8086207609 A I+R
80.5719097648 A I+R
87.1827646843 A I+R
90.2823077342 A I+R
93.0991060625 A I+R
95.4606273015 A I+R
99.8205781506 A I+R
100.792168198 A I+R
103.007187002 A I+R
107.490627672 A I+R
110.350990105 A I+R
111.905474068 A I+R
115.433504768 A I+R
118.896204697 A I+R
121.296005509 A I+R
123.286187918 A I+R
126.772366416 A I+R
128.538748146 A I+R
129.392477523 A I+R
134.9955442 A I+R
138.96101691 A I+R
141.334351782 A I+R
144.694064878 A I+R
146.822424373 A I+R
147.102069247 A I+R
151.050587202 A I+R
155.280659596 A I+R
161.765789336 A I+R
162.128271918 A I+R
166.003687876 A I+R
166.647730989 A I+R
175.390052716 A I+R
175.595247948 A I+R
178.599177939 A I+R
181.194156636 A I+R
185.507490387 A I+R
187.893819111 A I+R
188.227850791 A I+R
194.385808661 A I+R
194.502551829 A I+R
196.226523981 A I+R
201.316874118 A I+R
202.70881112 A I+R
206.724810821 A I+R
211.826896667 A I+R
216.654025427 A I+R
217.157167727 A I+R
219.121240911 A I+R
223.228274078 A I+R
225.612076088 A I+R
227.003548588 A I+R
229.904119714 A I+R
235.769997501 A I+R
242.485948939 A I+R
246.71985384 A I+R
249.161235067 A I+R
252.525411144 A I+R
253.042477141 A I+R
255.453078885 A I+R
261.218506089 A I+R
262.00661999 A I+R
266.552312829 A I+R
267.236348814 A I+R
273.844574781 A I+R
280.425262288 A I+R
284.205074293 A I+R
290.630754402 A I+R
291.81625003 A I+R
294.572925999 A I+R
294.994921575 A I+R
300.579900713 A I+R
305.150949248 A I+R
306.186057373 A I+R
309.910564538 A I+R
309.930205065 A I+R
310.536673163 A I+R
318.469081895 A I+R
320.399314806 A I+R
320.535863135 A I+R
325.225458343 A I+R
329.100508073 A I+R
337.34948374 A I+R
347.614783321 A I+R
All phonon mode at Gamma point (cm-1)
-0.0007600097
-0.0004674627
-0.0003953256
52.8818346667
55.3736755032
61.6233542377
70.216462425
76.8086207609
80.5719097648
87.1827646843
90.2823077342
93.0991060625
95.4606273015
99.8205781506
100.792168198
103.007187002
107.490627672
110.350990105
111.905474068
115.433504768
118.896204697
121.296005509
123.286187918
126.772366416
128.538748146
129.392477523
134.9955442
138.96101691
141.334351782
144.694064878
146.822424373
147.102069247
151.050587202
155.280659596
161.765789336
162.128271918
166.003687876
166.647730989
175.390052716
175.595247948
178.599177939
181.194156636
185.507490387
187.893819111
188.227850791
194.385808661
194.502551829
196.226523981
201.316874118
202.70881112
206.724810821
211.826896667
216.654025427
217.157167727
219.121240911
223.228274078
225.612076088
227.003548588
229.904119714
235.769997501
242.485948939
246.71985384
249.161235067
252.525411144
253.042477141
255.453078885
261.218506089
262.00661999
266.552312829
267.236348814
273.844574781
280.425262288
284.205074293
290.630754402
291.81625003
294.572925999
294.994921575
300.579900713
305.150949248
306.186057373
309.910564538
309.930205065
310.536673163
318.469081895
320.399314806
320.535863135
325.225458343
329.100508073
337.34948374
347.614783321

See also

Links to other databases or papers are provided below

JVASP-29237

mp-27164

Energy above hull from mp (eV): 8.40981666723e-05