JARVIS-FF NIST Disclaimer

Structural formula: P

Force-field: Fe-P.eam.fs

Space group : P-1

JARVIS ID: JLMP-1572

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

-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 -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

Bv: 0.0 GPa

Gv: -0.0 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 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 Download cif file
P 2 -0.023 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 0 1) -0.0 Download cif file
(0 1 0) -0.0 Download cif file
(0 1 -1) -0.0 Download cif file
(1 3 -2) -0.0 Download cif file
(1 0 -1) -0.0 Download cif file
(1 -1 -1) -0.0 Download cif file
(1 0 1) -0.0 Download cif file
(1 -2 0) -0.0 Download cif file
(1 -1 2) -0.0 Download cif file
(1 1 3) -0.0 Download cif file
(2 -1 -3) 0.032 Download cif file
(2 1 0) 0.036 Download cif file
(2 1 -1) 0.036 Download cif file
(2 0 -1) 0.039 Download cif file
(1 -3 -2) 0.04 Download cif file
(1 1 2) 0.044 Download cif file
(1 -2 -2) 0.049 Download cif file
(3 -2 -2) 0.05 Download cif file
(2 -3 3) 0.055 Download cif file
(1 -2 1) 0.056 Download cif file
(2 3 0) 0.056 Download cif file
(1 1 1) 0.056 Download cif file
(1 3 3) 0.057 Download cif file
(1 -2 -1) 0.058 Download cif file
(3 3 2) 0.058 Download cif file
(2 2 1) 0.06 Download cif file
(3 3 1) 0.061 Download cif file
(3 2 2) 0.063 Download cif file
(2 -2 -3) 0.063 Download cif file
(1 -1 1) 0.065 Download cif file
(3 3 -1) 0.065 Download cif file
(1 3 2) 0.066 Download cif file
(3 -2 3) 0.066 Download cif file
(2 -3 0) 0.067 Download cif file
(3 1 2) 0.067 Download cif file
(2 1 1) 0.068 Download cif file
(2 0 -3) 0.068 Download cif file
(1 -3 3) 0.068 Download cif file
(3 -3 2) 0.069 Download cif file
(1 3 -3) 0.069 Download cif file
(3 2 -1) 0.069 Download cif file
(0 2 -1) 0.069 Download cif file
(0 1 -2) 0.07 Download cif file
(3 0 2) 0.07 Download cif file
(3 -2 2) 0.07 Download cif file
(2 -1 -2) 0.072 Download cif file
(3 -2 -3) 0.072 Download cif file
(3 -3 -2) 0.072 Download cif file
(1 -1 0) 0.072 Download cif file
(2 -1 1) 0.073 Download cif file
(3 -3 1) 0.073 Download cif file
(3 -3 -1) 0.074 Download cif file
(3 1 0) 0.074 Download cif file
(3 -1 -3) 0.074 Download cif file
(3 1 -2) 0.075 Download cif file
(3 -1 1) 0.075 Download cif file
(3 1 -1) 0.075 Download cif file
(3 0 -2) 0.076 Download cif file
(2 3 2) 0.076 Download cif file
(2 2 3) 0.076 Download cif file
(3 -2 -1) 0.077 Download cif file
(3 -2 0) 0.077 Download cif file
(1 0 0) 0.077 Download cif file
(1 3 0) 0.078 Download cif file
(3 -1 -2) 0.078 Download cif file
(3 0 -1) 0.078 Download cif file
(3 -1 0) 0.078 Download cif file
(1 2 -3) 0.079 Download cif file
(2 -1 0) 0.079 Download cif file
(3 2 3) 0.079 Download cif file
(3 -1 -1) 0.079 Download cif file
(1 -3 2) 0.079 Download cif file
(1 -1 3) 0.08 Download cif file
(2 3 -3) 0.08 Download cif file
(2 3 1) 0.08 Download cif file
(1 0 3) 0.081 Download cif file
(0 3 2) 0.081 Download cif file
(2 1 3) 0.081 Download cif file
(0 2 3) 0.083 Download cif file
(2 3 -2) 0.084 Download cif file
(2 3 -1) 0.085 Download cif file
(2 0 3) 0.086 Download cif file
(3 3 -2) 0.086 Download cif file
(2 -2 3) 0.087 Download cif file
(2 -3 -3) 0.087 Download cif file
(2 -1 3) 0.088 Download cif file
(0 3 -2) 0.089 Download cif file
(1 -3 -1) 0.089 Download cif file
(3 -1 3) 0.089 Download cif file
(2 2 -3) 0.089 Download cif file
(2 -3 2) 0.089 Download cif file
(1 -1 -3) 0.089 Download cif file
(0 2 -3) 0.089 Download cif file
(1 -2 2) 0.09 Download cif file
(3 2 -3) 0.09 Download cif file
(1 2 1) 0.091 Download cif file
(2 1 2) 0.091 Download cif file
(2 3 3) 0.092 Download cif file
(1 2 -2) 0.092 Download cif file
(1 -3 0) 0.092 Download cif file
(1 0 -3) 0.092 Download cif file
(3 2 0) 0.093 Download cif file
(0 3 1) 0.093 Download cif file
(3 2 -2) 0.094 Download cif file
(0 1 3) 0.094 Download cif file
(3 1 1) 0.094 Download cif file
(2 -3 -2) 0.096 Download cif file
(2 2 -1) 0.096 Download cif file
(1 2 -1) 0.098 Download cif file
(2 1 -3) 0.098 Download cif file
(2 -3 1) 0.098 Download cif file
(2 -1 2) 0.098 Download cif file
(1 2 0) 0.099 Download cif file
(1 2 3) 0.099 Download cif file
(3 0 1) 0.099 Download cif file
(1 0 2) 0.101 Download cif file
(0 3 -1) 0.101 Download cif file
(3 -2 1) 0.101 Download cif file
(2 -3 -1) 0.101 Download cif file
(0 1 -3) 0.102 Download cif file
(3 1 3) 0.105 Download cif file
(0 1 1) 0.105 Download cif file
(1 -3 -3) 0.106 Download cif file
(2 1 -2) 0.106 Download cif file
(2 -2 1) 0.106 Download cif file
(1 3 1) 0.107 Download cif file
(1 1 -2) 0.108 Download cif file
(2 0 1) 0.109 Download cif file
(2 -2 -1) 0.111 Download cif file
(3 2 1) 0.111 Download cif file
(1 -2 3) 0.115 Download cif file
(1 -1 -2) 0.115 Download cif file
(1 2 2) 0.117 Download cif file
(1 3 -1) 0.119 Download cif file
(2 -1 -1) 0.119 Download cif file
(3 -1 2) 0.12 Download cif file
(3 1 -3) 0.12 Download cif file
(1 -2 -3) 0.121 Download cif file
(1 1 -1) 0.127 Download cif file
(1 1 0) 0.13 Download cif file
(1 -3 1) 0.134 Download cif file
(1 1 -3) 0.134 Download cif file
(1 0 -2) 0.181 Download cif file
(0 2 1) 0.201 Download cif file
(0 1 2) 0.203 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
-0.8413418513 None
-0.7992282832 None
-0.753024226 None
-0.7305757635 None
-0.6401372507 None
-0.6017026024 None
-0.5842554454 None
-0.5806065747 None
-0.0015157336 None
0.0076952423 None
0.0092363249 None
0.0106075915 None
0.0194733651 None
0.0228224565 None
112.163049639 None
181.654381856 None
181.655676811 None
181.658363701 None
312.011802423 None
All phonon mode at Gamma point (cm-1)
-0.8413418513
-0.8410531373
-0.7992282832
-0.753024226
-0.7305757635
-0.6401372507
-0.6401372506
-0.6017026024
-0.5842554454
-0.5806065747
-0.0015157298
-0.0015157297
0.0076952422
0.0076952425
0.0092363248
0.009236325
0.0106075917
0.0106075918
0.0112279864
0.0112279868
0.0116956263
0.0116956264
0.0194733654
0.0194733655
0.0197222114
0.0197222117
0.0228224565
112.163049639
112.163512442
112.164158923
112.165050569
112.165536394
112.166368987
181.654381856
181.655676811
181.655932967
181.655942575
181.656626439
181.656720892
181.658363701
181.658527922
181.659009785
312.011802423
312.012133007
312.012387624

See also

Links to other databases or papers are provided below

JVASP-25087

mp-118

Energy above hull from mp (eV): 0.135099259821