Final Magnetic Moment0.002 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 / Atom-0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density7.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiGe + 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 179.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 253.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 269.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 286.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 215.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 63.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 33.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 168.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 235.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 168.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 268.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 235.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 269.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 269.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 286.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 269.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 303.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 286.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 63.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 268.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 235.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 126.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 33.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 303.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 336.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 253.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 269.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 89.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 316.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 189.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 191.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 303.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 33.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 168.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 253.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 33.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 168.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 253.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 63 | 73 | 0 | 0 | 0 |
63 | 184 | 59 | 0 | 0 | 0 |
73 | 59 | 210 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -1.5 | -1.7 | 0 | 0 | 0 |
-1.5 | 6.4 | -1.3 | 0 | 0 | 0 |
-1.7 | -1.3 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 32.4 | 0 | 0 |
0 | 0 | 0 | 0 | 20.7 | 0 |
0 | 0 | 0 | 0 | 0 | 34.8 |
Shear Modulus GV48 GPa |
Bulk Modulus KV110 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d |
Final Energy/Atom-5.1727 eV |
Corrected Energy-62.0722 eV
-62.0722 eV = -62.0722 eV (uncorrected energy)
|
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)