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-2.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + AlHO2 |
Band Gap4.928 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 332.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 144.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 144.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 166.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 195.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 195.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 171.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 318.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 293.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 312.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 133.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 124.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 152.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 171.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 332.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 44.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 220.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 223.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 192.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 206.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 269.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 187.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 223.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 133.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 318.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 318.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 293.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 274.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 249.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 137.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 220.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 144.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 254.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 206.2 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 318.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 290.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 305.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 318.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 249.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 267.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 220.4 |
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-560572) | 0.2413 | 0.026 | 3 |
Al(HO)3 (mp-27540) | 0.2034 | 0.017 | 3 |
Al(HO)3 (mp-626500) | 0.2598 | 0.054 | 3 |
Al(HO)3 (mp-626470) | 0.2495 | 0.023 | 3 |
Al(HO)3 (mp-626496) | 0.2447 | 0.024 | 3 |
TcSb(OF4)2 (mp-555059) | 0.4748 | 0.000 | 4 |
AsXe2O4F9 (mp-672342) | 0.5061 | 0.319 | 4 |
AsS(ClF2)3 (mp-556705) | 0.6103 | 0.000 | 4 |
SbS(BrF2)3 (mp-560639) | 0.6101 | 0.001 | 4 |
SbMoOF9 (mp-567264) | 0.5823 | 0.000 | 4 |
VF5 (mp-764959) | 0.6909 | 0.010 | 2 |
BiF5 (mvc-3518) | 0.7208 | 0.004 | 2 |
VF5 (mp-765273) | 0.6960 | 0.007 | 2 |
VF5 (mp-765241) | 0.7308 | 0.005 | 2 |
VF5 (mp-765218) | 0.6865 | 0.013 | 2 |
LiAl2H6ClO6 (mp-643655) | 0.5836 | 0.000 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.6421 | 0.105 | 5 |
MnCoH18(CN2)6 (mp-510728) | 0.6724 | 0.105 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.5802 | 0.000 | 5 |
CrCoH18(CN2)6 (mp-24376) | 0.6603 | 0.111 | 5 |
K3WC4N4OF (mp-651173) | 0.6716 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8385 eV |
Corrected Energy-171.9063 eV
-171.9063 eV = -163.4788 eV (uncorrected energy) - 8.4275 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)