material

LiAlCu2

ID:

mp-867272

DOI:

10.17188/1311940


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.222 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.27 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.089 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 276.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 172.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.001 146.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 172.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 239.4
Ag (mp-124) <1 0 0> <1 0 0> 0.001 34.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 172.8
Ag (mp-124) <1 1 0> <1 1 0> 0.002 48.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 311.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.002 59.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.004 179.5
Al (mp-134) <1 0 0> <1 0 0> 0.004 276.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.004 311.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 311.0
Au (mp-81) <1 1 1> <1 0 0> 0.010 241.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.011 138.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.014 239.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.014 239.4
Mg (mp-153) <1 0 1> <1 0 0> 0.016 207.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.017 311.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.018 311.0
Au (mp-81) <1 0 0> <1 0 0> 0.019 34.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.019 293.2
Au (mp-81) <1 1 0> <1 1 0> 0.022 48.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.030 345.5
Ag (mp-124) <1 1 1> <1 0 0> 0.031 241.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.032 276.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.032 276.4
AlN (mp-661) <0 0 1> <1 1 1> 0.033 59.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.033 179.5
Cu (mp-30) <1 1 0> <1 1 0> 0.037 146.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.040 138.2
Mg (mp-153) <0 0 1> <1 1 1> 0.044 239.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.048 172.8
GaN (mp-804) <0 0 1> <1 1 1> 0.049 239.4
WS2 (mp-224) <1 1 1> <1 1 1> 0.051 239.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.057 179.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.059 342.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.060 276.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.061 276.4
GaN (mp-804) <1 0 1> <1 0 0> 0.062 207.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.064 342.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.078 179.5
C (mp-66) <1 1 0> <1 1 0> 0.082 146.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.082 146.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.083 276.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.084 311.0
GaN (mp-804) <1 0 0> <1 1 0> 0.087 342.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.088 172.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.088 172.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 78 78 0 0 0
78 108 78 0 0 0
78 78 108 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
23.6 -9.9 -9.9 0 0 0
-9.9 23.6 -9.9 0 0 0
-9.9 -9.9 23.6 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 13.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
3.85
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Cu_pv
Final Energy/Atom
-3.6860 eV
Corrected Energy
-14.7441 eV
-14.7441 eV = -14.7441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)