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Structural formula: FeP

Force-field: Fe-P.eam.fs

Space group : Pnma

JARVIS ID: JLMP-1580

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

199.9 114.6 107.4 0.0 -0.0 0.0
114.6 260.0 98.4 -0.0 -0.0 -0.0
107.4 98.4 228.6 -0.0 -0.0 0.0
0.0 -0.0 -0.0 58.9 0.0 -0.0
-0.0 -0.0 -0.0 0.0 63.6 0.0
0.0 -0.0 0.0 -0.0 0.0 72.2

Bv: 147.7 GPa

Gv: 63.5 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 4 2.351 Download cif file
P 4 2.105 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 0 0) 0.844 Download cif file
(0 1 1) 0.865 Download cif file
(3 1 1) 0.894 Download cif file
(3 2 3) 0.9 Download cif file
(3 1 0) 0.903 Download cif file
(1 1 2) 0.909 Download cif file
(3 0 1) 0.909 Download cif file
(2 1 2) 0.913 Download cif file
(3 2 2) 0.914 Download cif file
(2 0 1) 0.923 Download cif file
(3 2 1) 0.923 Download cif file
(2 1 0) 0.924 Download cif file
(3 3 2) 0.928 Download cif file
(1 0 3) 0.93 Download cif file
(3 2 0) 0.932 Download cif file
(2 2 1) 0.934 Download cif file
(3 1 3) 0.935 Download cif file
(2 1 1) 0.936 Download cif file
(2 1 3) 0.94 Download cif file
(3 0 2) 0.943 Download cif file
(1 3 1) 0.943 Download cif file
(1 3 0) 0.944 Download cif file
(1 3 2) 0.945 Download cif file
(3 1 2) 0.946 Download cif file
(2 3 3) 0.947 Download cif file
(2 2 3) 0.951 Download cif file
(2 3 1) 0.965 Download cif file
(1 1 3) 0.969 Download cif file
(0 2 3) 0.97 Download cif file
(3 3 1) 0.973 Download cif file
(1 2 0) 0.977 Download cif file
(2 3 0) 0.977 Download cif file
(1 0 2) 0.984 Download cif file
(2 0 3) 0.985 Download cif file
(0 3 2) 0.993 Download cif file
(1 1 0) 0.994 Download cif file
(0 3 1) 1.001 Download cif file
(2 3 2) 1.002 Download cif file
(1 2 2) 1.018 Download cif file
(1 2 1) 1.018 Download cif file
(1 0 1) 1.023 Download cif file
(1 3 3) 1.028 Download cif file
(1 1 1) 1.056 Download cif file
(0 2 1) 1.063 Download cif file
(0 1 2) 1.113 Download cif file
(0 1 3) 1.153 Download cif file
(0 0 1) 1.166 Download cif file
(0 1 0) 1.197 Download cif file
(1 2 3) 1.226 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
-0.0003543897 None
119.258187696 Au
130.442096452 B2u I
134.058205354 Ag R
154.353842477 B1g R
156.750435509 B2g R
170.741585883 B3g R
172.45532063 Ag R
198.393552037 B1u I
205.741711362 B3g R
206.331580322 Ag R
215.118443867 B2g R
218.62540517 B1u I
219.149500572 B3u I
222.797868658 Au
250.315263991 B2u I
251.303062562 B1u I
271.334571939 B1g R
349.732772876 Ag R
360.400281307 B3g R
369.666974299 B2u I
381.790278588 B3g R
All phonon mode at Gamma point (cm-1)
-0.0003543582
-0.0003148996
-0.0002236
119.258187696
130.442096452
134.058205354
154.353842477
156.750435509
170.741585883
172.45532063
198.393552037
205.741711362
206.331580322
215.118443867
218.62540517
219.149500572
222.797868658
250.315263991
251.303062562
271.334571939
349.732772876
360.400281307
369.666974299
381.790278588

See also

Links to other databases or papers are provided below

JVASP-7631

mp-1005

Energy above hull from mp (eV): 0.0