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Structural formula: Al3Cu

Force-field: AlCu.eam.alloy

Space group : P4/mmm

JARVIS ID: JLMP-1101

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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

126.5 60.2 87.9 -0.0 -0.0 -0.0
60.2 126.5 87.9 -0.0 -0.0 -0.0
87.9 87.9 102.1 -0.0 -0.0 -0.0
-0.0 -0.0 -0.0 45.8 -0.0 -0.0
-0.0 -0.0 -0.0 -0.0 45.8 0.0
-0.0 -0.0 -0.0 -0.0 0.0 19.9

Bv: 91.9 GPa

Gv: 30.2 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
Al 1 0.622 Download cif file
Al 2 0.883 Download cif file
Cu 1 1.192 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 2) 0.761 Download cif file
(1 0 3) 0.793 Download cif file
(1 1 0) 0.802 Download cif file
(2 0 3) 0.808 Download cif file
(3 3 1) 0.845 Download cif file
(1 0 1) 0.861 Download cif file
(2 2 1) 0.864 Download cif file
(3 3 2) 0.865 Download cif file
(2 1 2) 0.869 Download cif file
(3 2 2) 0.874 Download cif file
(1 0 0) 0.875 Download cif file
(3 2 3) 0.876 Download cif file
(3 1 3) 0.876 Download cif file
(2 0 1) 0.88 Download cif file
(3 0 2) 0.88 Download cif file
(2 1 3) 0.883 Download cif file
(3 0 1) 0.889 Download cif file
(3 2 0) 0.889 Download cif file
(3 2 1) 0.894 Download cif file
(2 2 3) 0.903 Download cif file
(3 1 2) 0.909 Download cif file
(1 1 1) 0.912 Download cif file
(1 1 3) 0.917 Download cif file
(2 1 1) 0.919 Download cif file
(2 1 0) 0.921 Download cif file
(1 1 2) 0.924 Download cif file
(3 1 0) 0.926 Download cif file
(3 1 1) 0.947 Download cif file
(0 0 1) 1.137 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
-0.0001694018 None
130.383768847 Eu I
161.010279807 Eg R
181.359787901 A2u I
204.450576317 Eu I
232.84243019 A1g R
290.285455186 A2u I
All phonon mode at Gamma point (cm-1)
-0.0001693696
-9.8098e-05
-9.80776e-05
130.383768847
161.010279807
181.359787901
204.450576317
232.84243019
290.285455186

See also

Links to other databases or papers are provided below

JVASP-38020

mp-985825

Energy above hull from mp (eV): 0.0395278975