material

LiScAu2

ID:

mp-862815

DOI:

10.17188/1309637


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
-0.682 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
10.33 g/cm3

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

Decomposes To
Stable
Band Gap
0.086 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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 86.9
C (mp-66) <1 0 0> <1 0 0> 0.000 217.4
Al (mp-134) <1 1 0> <1 1 0> 0.000 184.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 347.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 347.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 217.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 347.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 184.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.006 61.5
C (mp-48) <0 0 1> <1 1 1> 0.006 225.9
GaN (mp-804) <1 0 0> <1 0 0> 0.008 304.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.009 217.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 43.5
Ag (mp-124) <1 0 0> <1 0 0> 0.009 86.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.010 304.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.013 307.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.016 123.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.020 184.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.020 225.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.021 217.4
GaN (mp-804) <1 0 1> <1 0 0> 0.024 304.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.024 245.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.024 173.9
BN (mp-984) <0 0 1> <1 1 0> 0.026 245.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 245.9
Si (mp-149) <1 1 1> <1 0 0> 0.026 260.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.027 260.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.029 260.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.029 304.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.030 304.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.030 347.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.031 43.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.033 61.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.033 75.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.035 184.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.036 75.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.037 184.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.041 75.3
AlN (mp-661) <1 1 0> <1 1 0> 0.046 245.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 347.8
GaN (mp-804) <0 0 1> <1 0 0> 0.047 217.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.053 75.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.054 43.5
AlN (mp-661) <0 0 1> <1 1 0> 0.055 307.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.055 260.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.057 347.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.057 61.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.058 245.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.058 75.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.060 307.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 81 81 -0 0 -0
81 83 81 -0 0 -0
81 81 83 -0 0 -0
-0 -0 -0 19 -0 0
0 0 0 -0 19 -0
-0 -0 -0 0 -0 19
Compliance Tensor Sij (10-12Pa-1)
356.9 -176.4 -176.4 0 0 0
-176.4 356.8 -176.4 0 0 0
-176.4 -176.4 356.9 0 0 0
0 0 0 51.8 0 0
0 0 0 0 51.8 0
0 0 0 0 0 51.8
Shear Modulus GV
12 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
22.37
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sc_sv Au
Final Energy/Atom
-4.3794 eV
Corrected Energy
-17.5177 eV
-17.5177 eV = -17.5177 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)