Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.650 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH10SO8 + VO2 |
Band Gap3.061 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 167.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 279.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 167.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 69.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 171.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 279.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 209.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 209.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 279.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 244.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.8 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 244.4 |
Al (mp-134) | <1 1 1> | <1 0 1> | 167.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 128.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.8 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 209.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 209.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 256.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 279.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 167.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 256.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 167.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 209.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 209.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 209.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 209.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 279.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 69.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 167.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 209.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 256.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 187.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 279.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 209.4 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 154.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 171.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 209.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 139.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 279.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 256.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 167.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 122.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 279.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 256.7 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.7416 | 0.093 | 3 |
Re2H4O9 (mp-625238) | 0.6124 | 0.026 | 3 |
CrH6SO7 (mp-745180) | 0.4009 | 0.026 | 4 |
P2H4RhO9 (mp-733876) | 0.5263 | 0.142 | 4 |
ZnH4SeO6 (mp-605344) | 0.4898 | 0.018 | 4 |
MoPH3O7 (mp-745159) | 0.5155 | 0.000 | 4 |
VH10SO10 (mp-743989) | 0.3960 | 0.022 | 4 |
CuH20S2(NO7)2 (mp-722963) | 0.4790 | 0.281 | 5 |
TlVH6SO9 (mp-565860) | 0.4511 | 0.014 | 5 |
KVH6SO9 (mp-566393) | 0.4833 | 0.022 | 5 |
RbVH6SO9 (mp-566626) | 0.4277 | 0.024 | 5 |
Cs2CuH12(SO7)2 (mp-658087) | 0.4794 | 0.008 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.7245 | 0.150 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6877 | 0.052 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv H S O |
Final Energy/Atom-5.5470 eV |
Corrected Energy-524.4280 eV
Uncorrected energy = -488.1360 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -524.4280 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)