material

ScGe

ID:

mp-9970

DOI:

10.17188/1317117


Tags: Scandium germanide (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
-0.829 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
5.04 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
InAs (mp-20305) <1 1 1> <1 1 0> 0.005 330.0
C (mp-66) <1 0 0> <0 0 1> 0.006 204.8
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.009 330.0
Al (mp-134) <1 0 0> <0 0 1> 0.017 81.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.020 45.8
SiC (mp-7631) <1 1 0> <0 1 0> 0.022 244.5
BN (mp-984) <0 0 1> <1 1 0> 0.024 82.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.026 163.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.028 163.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.030 163.8
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.041 174.8
TiO2 (mp-390) <1 0 1> <0 1 0> 0.042 198.7
Al (mp-134) <1 1 0> <0 1 0> 0.047 45.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.049 327.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.050 115.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.051 81.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.055 163.8
SiC (mp-7631) <1 1 1> <0 1 0> 0.066 244.5
TiO2 (mp-390) <1 0 0> <0 1 0> 0.066 183.4
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.066 306.0
C (mp-66) <1 1 1> <1 0 0> 0.070 268.2
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.075 213.9
GaSe (mp-1943) <1 0 1> <0 1 0> 0.078 137.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.081 122.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.084 268.2
BN (mp-984) <1 0 0> <0 1 0> 0.085 213.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.091 163.8
CdS (mp-672) <1 0 1> <0 1 0> 0.093 229.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.098 123.8
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.100 306.0
CdS (mp-672) <1 1 1> <0 1 1> 0.101 262.3
BN (mp-984) <1 0 1> <0 1 0> 0.119 61.1
Ge (mp-32) <1 0 0> <0 0 1> 0.120 163.8
Ni (mp-23) <1 1 0> <0 1 0> 0.129 137.5
Cu (mp-30) <1 1 1> <1 0 0> 0.137 268.2
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.139 259.8
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.140 268.2
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.143 224.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.147 327.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.151 56.1
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.162 244.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.164 275.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.171 206.3
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.175 137.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.177 306.6
CdS (mp-672) <1 0 0> <0 0 1> 0.182 286.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.183 123.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.183 165.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.184 123.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.191 123.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 36 77 0 0 0
36 206 24 0 0 0
77 24 168 0 0 0
0 0 0 32 0 0
0 0 0 0 99 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
8.5 -1 -3.8 0 0 0
-1 5.1 -0.2 0 0 0
-3.8 -0.2 7.7 0 0 0
0 0 0 31.5 0 0
0 0 0 0 10.1 0
0 0 0 0 0 19.9
Shear Modulus GV
62 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ge_d
Final Energy/Atom
-6.3052 eV
Corrected Energy
-25.2207 eV
-25.2207 eV = -25.2207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637841
  • 42947
  • 637831

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)