Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.278 eVThe 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. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn + Ge |
Band Gap0.000 eVIn 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. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 216.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 216.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 226.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 123.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 201.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 226.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 216.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 277.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 226.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 216.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 216.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 176.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 126.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 226.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 176.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 92.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 226.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 100.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 249.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 277.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 226.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 124.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 196.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 277.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 216.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 142.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 201.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 201.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 320.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 154.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 226.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 267.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 89.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 320.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 196.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 92 | 92 | 0 | 0 | 0 |
92 | 61 | 92 | 0 | 0 | 0 |
92 | 92 | 61 | 0 | 0 | 0 |
0 | 0 | 0 | -5 | 0 | 0 |
0 | 0 | 0 | 0 | -5 | 0 |
0 | 0 | 0 | 0 | 0 | -5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-20.5 | 12.3 | 12.3 | 0 | 0 | 0 |
12.3 | -20.5 | 12.3 | 0 | 0 | 0 |
12.3 | 12.3 | -20.5 | 0 | 0 | 0 |
0 | 0 | 0 | -197.7 | 0 | 0 |
0 | 0 | 0 | 0 | -197.7 | 0 |
0 | 0 | 0 | 0 | 0 | -197.7 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR-7 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy1.61 |
Poisson's Ratio0.55 |
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 |
ZrOs3 (mp-1017542) | 0.0000 | 0.285 | 2 |
TbPd3 (mp-2747) | 0.0000 | 0.000 | 2 |
Cu3N (mp-13480) | 0.0000 | 0.800 | 2 |
Ce3Al (mp-2413) | 0.0000 | 0.016 | 2 |
TmIn3 (mp-21177) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ge_d |
Final Energy/Atom-3.4999 eV |
Corrected Energy-13.9996 eV
-13.9996 eV = -13.9996 eV (uncorrected energy)
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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)