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Structural formula: Fe7C3

Force-field: Fe-C_Hepburn_Ackland.eam.fs

Space group : Pnma

JARVIS ID: JLMP-1558

Download input files

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

2646.4 1750.4 2658.6 0.0 0.0 -0.0
1750.4 2362.1 2247.7 -0.0 -0.0 -0.0
2658.6 2247.7 3924.2 0.0 -0.0 -0.0
0.0 -0.0 0.0 648.6 0.0 0.0
0.0 -0.0 -0.0 0.0 435.5 -0.0
-0.0 -0.0 -0.0 0.0 -0.0 339.0

Bv: 2471.8 GPa

Gv: 436.4 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 8 2.484 Download cif file
Fe 4 2.288 Download cif file
Fe 4 2.388 Download cif file
Fe 4 2.283 Download cif file
Fe 8 2.22 Download cif file
C 4 2.402 Download cif file
C 8 2.193 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
(0 1 1) 2.019 Download cif file
(0 2 1) 2.257 Download cif file
(0 3 2) 2.291 Download cif file
(0 2 3) 2.297 Download cif file
(0 3 1) 2.308 Download cif file
(1 2 0) 2.333 Download cif file
(1 1 1) 2.345 Download cif file
(1 2 2) 2.355 Download cif file
(1 3 2) 2.363 Download cif file
(1 2 3) 2.379 Download cif file
(1 3 0) 2.389 Download cif file
(2 3 3) 2.397 Download cif file
(0 0 1) 2.398 Download cif file
(2 3 1) 2.401 Download cif file
(1 3 3) 2.402 Download cif file
(2 3 0) 2.425 Download cif file
(1 1 2) 2.428 Download cif file
(1 0 2) 2.453 Download cif file
(1 1 3) 2.462 Download cif file
(3 3 2) 2.47 Download cif file
(2 3 2) 2.482 Download cif file
(1 2 1) 2.482 Download cif file
(1 0 3) 2.494 Download cif file
(3 3 1) 2.496 Download cif file
(0 1 2) 2.507 Download cif file
(2 2 1) 2.522 Download cif file
(3 2 2) 2.523 Download cif file
(2 2 3) 2.528 Download cif file
(0 1 3) 2.539 Download cif file
(0 1 0) 2.541 Download cif file
(3 2 3) 2.556 Download cif file
(3 1 3) 2.556 Download cif file
(2 0 3) 2.562 Download cif file
(3 2 0) 2.564 Download cif file
(2 1 2) 2.575 Download cif file
(3 2 1) 2.577 Download cif file
(2 1 0) 2.599 Download cif file
(3 1 1) 2.602 Download cif file
(1 3 1) 2.606 Download cif file
(3 1 2) 2.62 Download cif file
(3 0 1) 2.623 Download cif file
(2 1 3) 2.654 Download cif file
(1 1 0) 2.656 Download cif file
(3 1 0) 2.664 Download cif file
(3 0 2) 2.67 Download cif file
(1 0 1) 2.676 Download cif file
(2 1 1) 2.748 Download cif file
(2 0 1) 2.799 Download cif file
(1 0 0) 2.89 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
-149.912649744 B1 I+R
-70.9589409048 B2 I+R
-0.3576202435 A1 I+R
96.123689888 A1 I+R
141.324460322 B1 I+R
185.093837451 A2 R
196.087505483 A1 I+R
207.4878536 B1 I+R
217.129628894 A2 R
223.595214485 B2 I+R
231.424795359 A2 R
234.177257871 B1 I+R
239.869262961 A1 I+R
240.895553816 A1 I+R
251.695620114 B2 I+R
259.097987924 A1 I+R
264.521614898 B1 I+R
275.61864188 B2 I+R
276.184691265 B1 I+R
276.193870436 A2 R
280.951766051 A1 I+R
284.856286788 B2 I+R
293.550478466 B1 I+R
300.287775128 A2 R
314.56369426 A1 I+R
314.840158312 A2 R
322.434559122 B1 I+R
332.729336153 A2 R
341.381315797 A1 I+R
343.468075274 B2 I+R
355.056001391 B1 I+R
374.728473602 B2 I+R
382.590549271 A1 I+R
388.830021901 A1 I+R
389.873308056 B1 I+R
390.912363542 B2 I+R
420.236228836 A2 R
423.110383103 B1 I+R
423.11725388 A2 R
428.253671336 B2 I+R
432.121324405 A1 I+R
436.983171222 B1 I+R
448.025535397 A1 I+R
461.521929167 A1 I+R
470.581066969 B1 I+R
474.533418163 A2 R
479.67883934 B1 I+R
481.362357303 A1 I+R
481.793749534 B2 I+R
493.303258445 A1 I+R
622.570266528 B1 I+R
648.858118666 B2 I+R
767.994839895 B1 I+R
832.871974021 A1 I+R
848.897610404 A2 R
924.607011307 B2 I+R
937.801361873 A1 I+R
990.50608447 B1 I+R
1079.34420218 B1 I+R
1088.91592742 A2 R
1213.16267441 B2 I+R
1239.0511654 A1 I+R
1247.91611541 B1 I+R
1255.71251904 A1 I+R
1320.82465254 A2 R
1365.99365693 A2 R
1378.68817779 B1 I+R
1415.4203942 B1 I+R
1470.12357976 B1 I+R
1548.73368078 B2 I+R
1603.96880142 A1 I+R
1635.03074844 A1 I+R
1644.45901806 A2 R
1646.86781468 B2 I+R
1652.24549843 A2 R
1657.5572222 B1 I+R
1662.95230976 B2 I+R
1670.23987066 B1 I+R
1697.66821628 A2 R
1745.08306721 A2 R
1771.75304911 A1 I+R
1773.8650449 A1 I+R
1792.39306123 B2 I+R
1811.67162542 B2 I+R
3744.13781171 B1 I+R
3754.22876327 A1 I+R
3780.20102373 B2 I+R
3797.04169851 A1 I+R
3810.48502232 B1 I+R
3841.54189796 B2 I+R
3877.04652361 A2 R
3898.72873334 A2 R
4012.97561528 A2 R
4019.98023988 A2 R
4073.53837342 B2 I+R
4083.03802682 B2 I+R
4349.27099805 A1 I+R
4408.88385309 A1 I+R
4458.85230072 B1 I+R
4471.90221577 B1 I+R
4509.69329026 B1 I+R
4576.723786 B2 I+R
4585.20388867 B1 I+R
4592.22666586 A2 R
4601.06010241 A1 I+R
4607.30434222 A1 I+R
4637.14148726 B1 I+R
4639.85689975 A1 I+R
4645.09779089 A1 I+R
4646.75502795 B2 I+R
4646.95627167 A2 R
4662.75846765 B1 I+R
4805.89129855 B1 I+R
4844.46746811 A1 I+R
4860.26063412 A2 R
4871.03766783 B2 I+R
4879.31359625 A1 I+R
4881.1538977 B1 I+R
4921.01319829 B2 I+R
4922.76576827 A2 R
All phonon mode at Gamma point (cm-1)
-149.912649744
-70.9589409048
-0.3576202438
96.123689888
141.324460322
185.093837451
196.087505483
207.4878536
217.129628894
223.595214485
231.424795359
234.177257871
239.869262961
240.895553816
251.695620114
259.097987924
264.521614898
275.61864188
276.184691265
276.193870436
280.951766051
284.856286788
293.550478466
300.287775128
314.56369426
314.840158312
322.434559122
332.729336153
341.381315797
343.468075274
355.056001391
374.728473602
382.590549271
388.830021901
389.873308056
390.912363542
420.236228836
423.110383103
423.11725388
428.253671336
432.121324405
436.983171222
448.025535397
461.521929167
470.581066969
474.533418163
479.67883934
481.362357303
481.793749534
493.303258445
622.570266528
648.858118666
767.994839895
832.871974021
848.897610404
924.607011307
937.801361873
990.50608447
1079.34420218
1088.91592742
1213.16267441
1239.0511654
1247.91611541
1255.71251904
1320.82465254
1365.99365693
1378.68817779
1415.4203942
1470.12357976
1548.73368078
1603.96880142
1635.03074844
1644.45901806
1646.86781468
1652.24549843
1657.5572222
1662.95230976
1670.23987066
1697.66821628
1745.08306721
1771.75304911
1773.8650449
1792.39306123
1811.67162542
3744.13781171
3754.22876327
3780.20102373
3797.04169851
3810.48502232
3841.54189796
3877.04652361
3898.72873334
4012.97561528
4019.98023988
4073.53837342
4083.03802682
4349.27099805
4408.88385309
4458.85230072
4471.90221577
4509.69329026
4576.723786
4585.20388867
4592.22666586
4601.06010241
4607.30434222
4637.14148726
4639.85689975
4645.09779089
4646.75502795
4646.95627167
4662.75846765
4805.89129855
4844.46746811
4860.26063412
4871.03766783
4879.31359625
4881.1538977
4921.01319829
4922.76576827

See also

Links to other databases or papers are provided below

None

mp-21717

Energy above hull from mp (eV): 0.059918354125