material

Ga3Ge
ID:

mp-973875
DOI:

10.17188/1314299

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.096 eV

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

Energy Above Hull / Atom
0.096 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
Ge + Ga
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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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:
Visualize with ELATE
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
-5.16
Poisson's Ratio
1.69

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.000 3
LiCa6Ge (mp-12609) 0.0000 0.180 3
GaFeNi2 (mp-1065359) 0.0412 0.066 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.118 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
V3Ag (mp-971703) 0.0000 0.369 2
Th3Be (mp-979009) 0.0000 0.334 2
Mg3Mn (mp-978286) 0.0000 0.189 2
NaIn3 (mp-976589) 0.0000 0.000 2
Sm3Np (mp-1005719) 0.0000 0.400 2
U (mp-1008669) 0.0000 0.372 1
Rh (mp-74) 0.0000 0.000 1
Pb (mp-20483) 0.0000 0.000 1
Mg (mp-1056702) 0.0000 0.014 1
N2 (mp-1056857) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d Ge_d
Final Energy/Atom
-3.3292 eV
Corrected Energy
-13.3169 eV
-13.3169 eV = -13.3169 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)