material

Li2ZnAu

ID:

mp-865871

DOI:

10.17188/1311052


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
-0.391 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
7.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
CdWO4 (mp-19387) <0 0 1> <1 0 0> -0.065 153.5
YVO4 (mp-19133) <1 0 0> <1 0 0> -0.061 230.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.016 345.5
WS2 (mp-224) <1 0 0> <1 0 0> -0.011 268.7
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.006 268.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 38.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 54.3
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.000 162.9
C (mp-66) <1 1 0> <1 1 0> 0.000 54.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 345.5
C (mp-66) <1 1 1> <1 1 1> 0.001 66.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.001 230.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 66.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 307.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 38.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 54.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 66.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.004 38.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 307.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.005 54.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.006 66.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.006 191.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 38.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.007 307.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.008 54.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.009 66.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 38.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.012 191.9
Mg (mp-153) <0 0 1> <1 0 0> 0.012 307.1
BN (mp-984) <0 0 1> <1 1 1> 0.014 265.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.015 54.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.015 115.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.016 66.5
AlN (mp-661) <0 0 1> <1 0 0> 0.017 268.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.017 307.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.017 307.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.017 191.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.017 153.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.019 153.5
Al (mp-134) <1 1 1> <1 1 1> 0.020 199.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.020 199.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.021 38.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.022 268.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.024 66.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 66.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.027 54.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.028 268.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.028 66.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.031 268.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 49 49 0 0 0
49 40 49 0 0 0
49 49 40 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
-75 41.1 41.1 0 0 0
41.1 -75 41.1 0 0 0
41.1 41.1 -75 0 0 0
0 0 0 24.5 0 0
0 0 0 0 24.5 0
0 0 0 0 0 24.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
-13.92
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Zn Au
Final Energy/Atom
-2.4819 eV
Corrected Energy
-9.9276 eV
-9.9276 eV = -9.9276 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)