material

ScGeAu

ID:

mp-9350

DOI:

10.17188/1313149


Tags: Scandium gold germanide (1/1/1)

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
Unknown
Formation Energy / Atom
-0.723 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
9.11 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 66.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.3
C (mp-66) <1 1 1> <0 0 1> 0.002 66.3
CdS (mp-672) <0 0 1> <0 0 1> 0.002 198.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 66.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.010 116.0
GaN (mp-804) <0 0 1> <0 0 1> 0.012 116.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.016 116.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.022 116.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.023 363.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.027 198.9
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.029 314.5
BN (mp-984) <1 0 1> <0 0 1> 0.042 182.3
GaSe (mp-1943) <1 0 1> <1 1 1> 0.054 274.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.058 66.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.062 314.9
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.063 274.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.076 157.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.077 242.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.082 181.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.082 198.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 265.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.084 248.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.085 248.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.089 348.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.090 66.3
C (mp-48) <0 0 1> <0 0 1> 0.092 149.2
BN (mp-984) <0 0 1> <0 0 1> 0.094 16.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.098 314.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.099 172.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.099 66.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.101 265.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.102 149.2
AlN (mp-661) <0 0 1> <1 0 0> 0.103 151.3
CdS (mp-672) <1 1 0> <1 0 0> 0.103 151.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.104 248.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.108 211.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.109 211.8
Mg (mp-153) <1 0 0> <1 0 0> 0.112 181.6
GaN (mp-804) <1 0 1> <0 0 1> 0.116 248.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.116 363.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.121 66.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.123 66.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.123 363.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.124 116.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.125 116.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.133 66.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.134 211.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.137 248.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.139 66.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 107 54 0 0 0
107 174 54 0 0 0
54 54 143 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
9.5 -5.3 -1.6 0 0 0
-5.3 9.5 -1.6 0 0 0
-1.6 -1.6 8.2 0 0 0
0 0 0 19.8 0 0
0 0 0 0 19.8 0
0 0 0 0 0 29.7
Shear Modulus GV
45 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ge_d Au
Final Energy/Atom
-5.4658 eV
Corrected Energy
-32.7949 eV
-32.7949 eV = -32.7949 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81733

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)