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 / Atom-0.431 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.869 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 1 0> | <0 1 0> | 161.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 161.7 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 161.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 161.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 244.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 161.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 176.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 161.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 176.7 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 161.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 176.7 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 161.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 122.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 161.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 161.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 161.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 122.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 161.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | -0 | 0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
-0 | 1 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1413 | -1570.1 | 675.3 | 0 | 0 | 0 |
-1570.1 | 3357.1 | -1434.4 | 0 | 0 | 0 |
675.3 | -1434.4 | 1115.7 | 0 | 0 | 0 |
0 | 0 | 0 | 3175.8 | 0 | 0 |
0 | 0 | 0 | 0 | 1709.7 | 0 |
0 | 0 | 0 | 0 | 0 | 1924.7 |
Shear Modulus GV0 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy3.53 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P S |
Final Energy/Atom-5.0124 eV |
Corrected Energy-296.6201 eV
-296.6201 eV = -280.6970 eV (uncorrected energy) - 15.9230 eV (MP Anion Correction)
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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)