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-2.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB(HO)3 + MgBHO3 + H2O |
Band Gap5.413 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 MauguinP42/n [86] |
HallP 4n 1n |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 295.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 173.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 107.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 316.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 316.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 86.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 259.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 189.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 177.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 253.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 89.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 259.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 107.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 189.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 189.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 259.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 189.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 268.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 295.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 259.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 268.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 253.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 295.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 295.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 189.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 316.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 126.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 177.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 189.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 253.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 253.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 259.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 126.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 89.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 259.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 268.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 295.8 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 253.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 236.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 295.8 |
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 |
---|---|---|---|
Sb2(SO4)3 (mp-768484) | 0.6733 | 0.049 | 3 |
Bi2(SO4)3 (mp-768467) | 0.6474 | 0.054 | 3 |
BiAsO5 (mvc-5296) | 0.6784 | 0.239 | 3 |
FeTeBr7 (mp-540998) | 0.6488 | 0.000 | 3 |
InTeI7 (mp-680058) | 0.6404 | 0.000 | 3 |
CoPH3O4 (mp-745087) | 0.5493 | 0.226 | 4 |
Co3P2(H2O5)2 (mp-541288) | 0.5342 | 0.012 | 4 |
ZnP2H6O5 (mp-720739) | 0.5423 | 0.078 | 4 |
NiH12(BrO7)2 (mp-743133) | 0.5555 | 0.000 | 4 |
CdH2(SO4)2 (mp-756998) | 0.5524 | 0.006 | 4 |
InPH5NO5 (mp-764968) | 0.5467 | 0.000 | 5 |
CoPH6O6F (mp-743618) | 0.4694 | 0.007 | 5 |
NaLiP2(H4O5)2 (mp-723426) | 0.4981 | 0.029 | 5 |
LiUP(H4O5)2 (mp-560246) | 0.5028 | 0.000 | 5 |
MnH12S2(NO5)2 (mp-849529) | 0.4828 | 0.155 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.5977 | 0.118 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.6061 | 0.148 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.6402 | 0.172 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.6562 | 0.184 | 6 |
NaH2CSO4F3 (mp-601202) | 0.6405 | 0.162 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7474 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6546 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv B H O |
Final Energy/Atom-6.0646 eV |
Corrected Energy-407.7979 eV
-407.7979 eV = -388.1338 eV (uncorrected energy) - 19.6641 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)