Final Magnetic Moment0.016 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-2.477 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.108 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%)
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) | <1 0 0> | <1 0 0> | 233.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 293.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 260.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.9 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 146.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 195.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 158.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 260.0 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 158.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 293.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 293.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 293.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 195.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 293.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 260.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 158.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 158.0 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 260.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 116.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 195.9 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 158.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 116.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 158.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 233.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 97.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 293.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 195.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 293.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 233.0 |
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 |
---|---|---|---|
EuBO3 (mp-22030) | 0.7115 | 0.000 | 3 |
HoBO3 (mp-850193) | 0.7050 | 0.033 | 3 |
UCO5 (mp-555173) | 0.6343 | 0.001 | 3 |
RbCO2 (mp-555512) | 0.7226 | 0.000 | 3 |
UCO5 (mp-29761) | 0.6297 | 0.000 | 3 |
NaNpCO5 (mp-608031) | 0.6137 | 0.000 | 4 |
UTl4C3O11 (mp-18136) | 0.1808 | 0.000 | 4 |
Cs4UC3O11 (mp-573096) | 0.2059 | 0.000 | 4 |
Rb2U(N2O7)2 (mp-561966) | 0.5318 | 0.003 | 4 |
Ba3La2(BO3)4 (mp-6446) | 0.6890 | 0.015 | 4 |
Ag3CS(NO2)3 (mp-562248) | 0.7456 | 0.509 | 5 |
K4Gd2C3O9F4 (mp-42089) | 0.6116 | 0.007 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U C O |
Final Energy/Atom-7.2198 eV |
Corrected Energy-289.8032 eV
-289.8032 eV = -274.3528 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction)
|
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)