Final Magnetic Moment0.005 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-0.721 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 178.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 178.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 142.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 160.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 232.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 178.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 214.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 201.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 232.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 357.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 53.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 124.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 267.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 142.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 374.8 |
Al (mp-134) | <1 1 1> | <0 1 0> | 321.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 374.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 214.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 140.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 339.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 89.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 280.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 198.5 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 285.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 232.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 374.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 71.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 17.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 124.9 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 160.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 89.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 196.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 285.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 160.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 232.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 160.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 198.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 107.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 140.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 249.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 160.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 280.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 303.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 232.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 178.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 214.2 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 201.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d Ce |
Final Energy/Atom-5.9613 eV |
Corrected Energy-47.6905 eV
-47.6905 eV = -47.6905 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)