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Structural formula: Ag3Pd

Force-field: PdAgH_HybridPd3Ag.eam.alloy

Space group : I4/mmm

JARVIS ID: JLMP-1382

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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

143.2 124.6 118.9 -0.0 -0.0 0.0
124.6 143.2 118.9 -0.0 -0.0 0.0
118.9 118.9 158.2 -0.0 -0.0 0.0
-0.0 -0.0 -0.0 38.0 0.0 0.0
-0.0 -0.0 -0.0 0.0 38.0 -0.0
0.0 0.0 0.0 0.0 -0.0 43.0

Bv: 129.9 GPa

Gv: 29.3 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 -0.016 Download cif file
Ag 2 -0.026 Download cif file
Pd 2 1.194 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
(2 2 3) 1.089 Download cif file
(1 0 0) 1.091 Download cif file
(0 0 1) 1.093 Download cif file
(1 1 3) 1.121 Download cif file
(1 1 2) 1.13 Download cif file
(1 1 1) 1.147 Download cif file
(3 0 1) 1.16 Download cif file
(2 1 2) 1.163 Download cif file
(2 1 3) 1.168 Download cif file
(3 2 3) 1.177 Download cif file
(2 2 1) 1.182 Download cif file
(3 3 1) 1.186 Download cif file
(1 1 0) 1.187 Download cif file
(2 0 1) 1.201 Download cif file
(1 0 2) 1.201 Download cif file
(3 3 2) 1.202 Download cif file
(3 2 2) 1.209 Download cif file
(3 1 3) 1.211 Download cif file
(3 1 1) 1.214 Download cif file
(3 1 2) 1.216 Download cif file
(3 1 0) 1.217 Download cif file
(1 0 1) 1.219 Download cif file
(2 1 1) 1.222 Download cif file
(3 0 2) 1.224 Download cif file
(3 2 1) 1.23 Download cif file
(3 2 0) 1.23 Download cif file
(2 0 3) 1.235 Download cif file
(2 1 0) 1.236 Download cif file
(1 0 3) 1.241 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
-0.0005336983 None
94.9602928778 Eu I
100.76729674 B1g R
102.316748247 A2u I
136.284209569 Eu I
146.364618684 Eg R
159.988047389 A2u I
All phonon mode at Gamma point (cm-1)
-0.0005336854
-0.0004556303
-0.0004556225
67.7885749758
67.8050841677
89.8644125694
94.9602928778
100.76729674
102.316748247
104.812651327
111.238344818
118.818451056
129.658140817
136.284209569
146.364618684
146.364618684
159.988047389
165.18122135

See also

Links to other databases or papers are provided below

None

mp-985296

Energy above hull from mp (eV): 0.0