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-1.770 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.629 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 0> | <1 0 -1> | 108.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 273.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 136.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 217.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 217.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 104.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 138.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.6 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 108.6 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 108.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 104.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 208.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 204.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 104.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 204.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 138.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 108.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 68.3 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 217.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 273.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 217.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 136.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 273.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 217.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 217.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 217.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 136.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 273.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 273.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 273.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 136.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 208.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 273.0 |
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 |
---|---|---|---|
Ag2Mo2O7 (mp-504777) | 0.5637 | 0.000 | 3 |
K2Mo4O13 (mp-561805) | 0.6180 | 0.010 | 3 |
Tl2Mo7O22 (mp-704535) | 0.6050 | 0.015 | 3 |
Hg2Mo5O16 (mp-505304) | 0.6167 | 0.019 | 3 |
CdTeO3 (mp-28290) | 0.6226 | 0.000 | 3 |
TlVTeO5 (mp-639714) | 0.5989 | 0.000 | 4 |
Na2Te4WO12 (mp-562125) | 0.2455 | 0.000 | 4 |
Bi2Te2WO10 (mp-566831) | 0.5448 | 0.000 | 4 |
NaTi2HO5 (mp-1079509) | 0.6394 | 0.122 | 4 |
NaCu(IO3)3 (mp-554430) | 0.6276 | 0.016 | 4 |
Bi2O3 (mp-674644) | 0.6845 | 0.638 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Na_pv Te Mo_pv O |
Final Energy/Atom-5.6365 eV |
Corrected Energy-237.0780 eV
Uncorrected energy = -214.1860 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -237.0780 eV
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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)