material

Ga3Ge

ID:

mp-973875

DOI:

10.17188/1314299


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
0.089 eV

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

Energy Above Hull / Atom
0.089 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
6.17 g/cm3

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

Decomposes To
Ga + Ge
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.105 143.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.090 286.6
GaTe (mp-542812) <1 0 0> <1 0 0> -0.071 89.6
AlN (mp-661) <0 0 1> <1 0 0> -0.052 179.1
Ni (mp-23) <1 1 1> <1 0 0> -0.044 107.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.030 286.6
SiC (mp-8062) <1 1 1> <1 0 0> -0.030 268.7
GaTe (mp-542812) <0 0 1> <1 1 0> -0.019 76.0
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> -0.017 125.4
ZnO (mp-2133) <1 1 1> <1 0 0> -0.016 286.6
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.010 76.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> -0.008 161.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> -0.005 340.4
WS2 (mp-224) <0 0 1> <1 1 0> -0.002 177.3
MoS2 (mp-1434) <0 0 1> <1 1 0> -0.002 177.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.002 71.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> -0.001 50.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.000 202.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.001 215.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.002 177.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.005 278.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.005 124.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.006 286.6
GaN (mp-804) <1 1 1> <1 1 0> 0.006 152.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 124.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 161.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.010 143.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 35.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.011 107.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.011 50.7
CdS (mp-672) <1 0 1> <1 0 0> 0.014 197.1
Mg (mp-153) <0 0 1> <1 1 0> 0.014 177.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.015 278.7
TiO2 (mp-390) <1 1 1> <1 1 1> 0.015 217.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.016 152.0
Ni (mp-23) <1 0 0> <1 0 0> 0.018 161.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.018 341.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.026 278.7
InP (mp-20351) <1 0 0> <1 0 0> 0.028 35.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.030 93.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.030 126.7
InP (mp-20351) <1 1 0> <1 1 0> 0.030 50.7
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.031 341.3
BN (mp-984) <0 0 1> <1 0 0> 0.031 53.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.035 228.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.035 71.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.036 340.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.036 101.3
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.038 155.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.038 17.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 57 57 0 0 -0
57 43 57 -0 0 0
57 57 43 0 -0 0
0 -0 0 12 0 0
0 0 -0 0 12 0
-0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
-44.7 25.5 25.5 0 0 0
25.5 -44.7 25.5 0 0 0
25.5 25.5 -44.7 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Shear Modulus GV
4 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
-144 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
-70 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
-5.15
Poisson's Ratio
1.69

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ga_d Ge_d
Final Energy/Atom
-3.3394 eV
Corrected Energy
-13.3576 eV
-13.3576 eV = -13.3576 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)