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Structural formula: FeP2

Force-field: Fe-P.eam.fs

Space group : Pnnm

JARVIS ID: JLMP-1587

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

107.8 53.0 58.9 -0.0 -0.0 0.0
53.0 155.8 63.3 -0.0 0.0 0.0
58.9 63.3 138.1 -0.0 0.0 0.0
-0.0 -0.0 -0.0 47.0 0.0 -0.0
-0.0 0.0 0.0 0.0 33.8 0.0
0.0 0.0 0.0 -0.0 0.0 28.4

Bv: 83.6 GPa

Gv: 36.9 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 -0.572 Download cif file
P 4 -0.556 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
(3 2 3) 0.707 Download cif file
(3 2 0) 0.707 Download cif file
(1 0 0) 0.711 Download cif file
(3 3 1) 0.717 Download cif file
(2 1 2) 0.72 Download cif file
(3 1 3) 0.726 Download cif file
(3 3 2) 0.729 Download cif file
(3 2 2) 0.73 Download cif file
(3 0 1) 0.739 Download cif file
(2 3 0) 0.74 Download cif file
(2 1 0) 0.74 Download cif file
(3 2 1) 0.741 Download cif file
(3 1 2) 0.743 Download cif file
(1 3 1) 0.747 Download cif file
(2 0 1) 0.752 Download cif file
(1 0 2) 0.752 Download cif file
(2 2 1) 0.755 Download cif file
(2 1 1) 0.756 Download cif file
(3 0 2) 0.759 Download cif file
(1 0 1) 0.761 Download cif file
(1 2 0) 0.762 Download cif file
(2 0 3) 0.765 Download cif file
(2 1 3) 0.767 Download cif file
(1 3 0) 0.768 Download cif file
(3 1 0) 0.768 Download cif file
(3 1 1) 0.775 Download cif file
(2 2 3) 0.784 Download cif file
(2 3 2) 0.786 Download cif file
(0 1 2) 0.789 Download cif file
(2 3 1) 0.79 Download cif file
(1 2 3) 0.801 Download cif file
(2 3 3) 0.803 Download cif file
(1 1 3) 0.818 Download cif file
(1 2 2) 0.819 Download cif file
(0 1 0) 0.824 Download cif file
(1 1 0) 0.826 Download cif file
(1 1 2) 0.828 Download cif file
(0 1 3) 0.831 Download cif file
(1 2 1) 0.832 Download cif file
(1 3 3) 0.835 Download cif file
(0 3 2) 0.841 Download cif file
(1 3 2) 0.844 Download cif file
(0 2 1) 0.85 Download cif file
(0 2 3) 0.857 Download cif file
(0 0 1) 0.857 Download cif file
(0 3 1) 0.857 Download cif file
(1 1 1) 0.89 Download cif file
(1 0 3) 0.906 Download cif file
(0 1 1) 1.117 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
-0.0001848382 None
114.874193314 Au
127.158511211 B2u I
130.638489367 B1u I
153.029086151 B2g R
159.798581372 B1u I
160.161896543 B1g R
166.65608556 B3u I
175.951655306 Ag R
177.507889838 B2u I
209.373607056 Ag R
223.537157166 Au
295.636964741 B1u I
310.402178675 B3g R
327.631928 B2u I
333.859574537 B3g R
All phonon mode at Gamma point (cm-1)
-0.0001848172
-0.000151816
-4.33176e-05
114.874193314
127.158511211
130.638489367
153.029086151
159.798581372
160.161896543
166.65608556
175.951655306
177.507889838
209.373607056
223.537157166
295.636964741
310.402178675
327.631928
333.859574537

See also

Links to other databases or papers are provided below

JVASP-7937

mp-20027

Energy above hull from mp (eV): 0.0