Final Magnetic Moment0.001 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-2.245 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUO3 + KP(HO2)2 + H2O |
Band Gap2.491 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 188.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 252.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 137.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 137.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 137.8 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 181.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 151.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 151.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 137.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 252.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 252.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 252.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 50.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 181.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 252.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 202.1 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 137.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 303.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 252.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 252.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 151.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 252.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 252.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 252.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 252.6 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 137.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 202.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 202.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 252.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 252.6 |
Au (mp-81) | <1 1 1> | <1 1 0> | 181.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 202.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 252.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 252.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 252.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 252.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 252.6 |
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 |
---|---|---|---|
AlTeI7 (mp-29407) | 0.7454 | 0.000 | 3 |
AlSeBr7 (mp-29408) | 0.7211 | 0.000 | 3 |
AsWO5 (mvc-5992) | 0.7392 | 0.218 | 3 |
Re2H4O9 (mp-625238) | 0.6348 | 0.026 | 3 |
GaTeI7 (mp-29541) | 0.7426 | 0.000 | 3 |
Hg3H4S2O11 (mp-721053) | 0.4468 | 0.003 | 4 |
HgH12(ClO7)2 (mp-634466) | 0.4775 | 0.018 | 4 |
LiH6ClO7 (mp-23797) | 0.4970 | 0.007 | 4 |
NaH2SeO4 (mp-707395) | 0.5031 | 0.010 | 4 |
InP(H2O3)2 (mp-707473) | 0.5090 | 0.003 | 4 |
NiPH4ClO3 (mp-744212) | 0.5365 | 0.161 | 5 |
LiBH2OF4 (mp-730585) | 0.4991 | 0.009 | 5 |
V2PH10NO11 (mp-763435) | 0.5189 | 0.089 | 5 |
LiUP(H4O5)2 (mp-560246) | 0.5216 | 0.000 | 5 |
Ca2Mn3P3H6O17 (mp-735626) | 0.5328 | 0.200 | 5 |
Mo2H26C8N2O5F6 (mp-600515) | 0.6190 | 0.163 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.6239 | 0.150 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.6430 | 0.031 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5066 | 0.124 | 6 |
FeH14C4NOF4 (mp-566219) | 0.6495 | 0.109 | 6 |
H24RuC7S3NCl3O4 (mp-738597) | 0.6875 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6765 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U P H O |
Final Energy/Atom-6.4375 eV |
Corrected Energy-488.7811 eV
-488.7811 eV = -463.4987 eV (uncorrected energy) - 25.2824 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)