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-2.809 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.083 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 0 1> | 175.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 293.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 110.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 175.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 175.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 219.9 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 110.0 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 182.5 |
C (mp-48) | <0 0 1> | <0 1 1> | 147.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 175.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 195.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 293.5 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 1> | 147.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 293.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 182.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 293.5 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 175.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 293.5 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 110.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 182.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 219.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 147.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 110.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 182.5 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 147.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 175.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3B7O12 (mp-31073) | 0.4866 | 0.000 | 3 |
Na2B4O7 (mp-17941) | 0.4207 | 0.000 | 3 |
NaB3O5 (mp-557406) | 0.6107 | 0.000 | 3 |
Na2B4O7 (mp-557423) | 0.5754 | 0.002 | 3 |
Tl2B4O7 (mp-16457) | 0.5641 | 0.000 | 3 |
Li3MnB8O15 (mp-777632) | 0.3667 | 0.082 | 4 |
Li3FeB8O15 (mp-777245) | 0.4340 | 0.064 | 4 |
Li3MnB6O13 (mp-779068) | 0.3660 | 0.087 | 4 |
K3Zn(BO2)5 (mp-1019786) | 0.4294 | 0.000 | 4 |
RbLiB4O7 (mp-6787) | 0.4387 | 0.000 | 4 |
Li2MnCSO7 (mp-780526) | 0.7111 | 0.068 | 5 |
CsNa2Be6(BO3)5 (mp-866613) | 0.6520 | 0.001 | 5 |
Na2LiB5(PO7)2 (mp-1020146) | 0.6169 | 0.000 | 5 |
K2NaZn(BO2)5 (mp-1019787) | 0.5929 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv B O |
Final Energy/Atom-7.3821 eV |
Corrected Energy-807.0675 eV
-807.0675 eV = -767.7392 eV (uncorrected energy) - 39.3282 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)