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-2.116 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap4.989 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 294.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 239.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 311.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 239.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 174.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 99.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 177.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 294.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 239.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 335.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 262.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 324.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 287.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 133.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 335.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 191.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 287.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 294.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 324.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 266.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 201.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 199.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 143.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 199.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 266.8 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 298.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 324.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 324.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 298.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 262.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 298.9 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 191.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 194.9 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 191.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 194.9 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 239.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 298.9 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 262.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 287.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 335.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 -1> | 298.9 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 0> | 262.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.3 |
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 |
---|---|---|---|
Al(HO)3 (mp-777738) | 0.2495 | 0.037 | 3 |
Al(HO)3 (mp-27540) | 0.2011 | 0.028 | 3 |
Al(HO)3 (mp-626502) | 0.2386 | 0.025 | 3 |
Al(HO)3 (mp-626414) | 0.2751 | 0.031 | 3 |
Al(HO)3 (mp-626496) | 0.1564 | 0.023 | 3 |
SiH6(NF2)2 (mp-643277) | 0.5683 | 0.000 | 4 |
TcSb(OF4)2 (mp-555059) | 0.5336 | 0.000 | 4 |
AsXe2O4F9 (mp-672342) | 0.5372 | 0.315 | 4 |
SbS(BrF2)3 (mp-560639) | 0.6338 | 0.001 | 4 |
SbMoOF9 (mp-567264) | 0.6434 | 0.000 | 4 |
BiF5 (mvc-3518) | 0.7312 | 0.003 | 2 |
AlH18Ru(NF)6 (mp-24135) | 0.6578 | 0.005 | 5 |
SbCSCl2F9 (mp-557900) | 0.6710 | 0.037 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.5910 | 0.108 | 5 |
MnCoH18(CN2)6 (mp-510728) | 0.6422 | 0.109 | 5 |
CrCoH18(CN2)6 (mp-24376) | 0.6517 | 0.116 | 5 |
K3WC4N4OF (mp-651173) | 0.6186 | 0.258 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8517 eV |
Corrected Energy-344.5500 eV
-344.5500 eV = -327.6950 eV (uncorrected energy) - 16.8550 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)