JARVIS-FF NIST Disclaimer

Structural formula: Ag3Pd

Force-field: PdAgH_MorsePd3Ag.eam.alloy

Space group : I4/mmm

JARVIS ID: JLMP-1401

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

162.3 131.2 131.2 -0.0 0.0 -0.0
131.2 162.3 131.2 -0.0 0.0 -0.0
131.2 131.2 159.3 -0.0 0.0 -0.0
-0.0 -0.0 -0.0 46.7 -0.0 -0.0
0.0 0.0 0.0 -0.0 46.7 -0.0
-0.0 -0.0 -0.0 -0.0 -0.0 46.5

Bv: 141.2 GPa

Gv: 34.0 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
Ag 4 0.342 Download cif file
Ag 2 0.37 Download cif file
Pd 2 1.286 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) 1.284 Download cif file
(1 0 0) 1.293 Download cif file
(1 1 3) 1.326 Download cif file
(2 2 3) 1.351 Download cif file
(3 0 1) 1.361 Download cif file
(1 1 1) 1.363 Download cif file
(2 1 3) 1.374 Download cif file
(2 1 2) 1.385 Download cif file
(3 2 3) 1.395 Download cif file
(1 0 1) 1.4 Download cif file
(1 0 2) 1.402 Download cif file
(2 2 1) 1.407 Download cif file
(1 1 0) 1.415 Download cif file
(2 0 1) 1.421 Download cif file
(3 1 3) 1.436 Download cif file
(3 2 2) 1.442 Download cif file
(3 1 1) 1.443 Download cif file
(3 1 0) 1.444 Download cif file
(2 0 3) 1.446 Download cif file
(1 0 3) 1.449 Download cif file
(2 1 1) 1.454 Download cif file
(3 3 2) 1.457 Download cif file
(3 3 1) 1.459 Download cif file
(3 2 0) 1.464 Download cif file
(3 2 1) 1.466 Download cif file
(2 1 0) 1.468 Download cif file
(3 0 2) 1.47 Download cif file
(3 1 2) 1.475 Download cif file
(1 1 2) 1.681 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
-0.0003958508 None
111.629312146 A2u I
112.627186547 B1g R
113.335215209 Eu I
146.440092958 Eu I
147.542884664 Eg R
176.538567674 A2u I
All phonon mode at Gamma point (cm-1)
-0.0003958456
-0.0003958364
-0.0003120759
78.1899317515
79.1288277874
100.576271582
110.960465025
111.629312146
112.627186547
113.335215209
116.933914688
123.420733998
138.150824772
146.440092958
147.542884664
175.76709876
176.538567674

See also

Links to other databases or papers are provided below

None

mp-985296

Energy above hull from mp (eV): 0.0