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-2.096 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap5.066 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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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 1> | <1 1 1> | 224.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 175.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 140.6 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 264.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 281.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 314.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 336.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 281.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 200.9 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 264.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 251.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 157.2 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 98.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 246.6 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 148.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 175.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 197.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 105.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 263.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 200.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 224.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 301.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 336.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 251.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 224.6 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 264.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 336.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 281.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 239.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 200.9 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 263.7 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 198.5 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 98.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 52.5 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 263.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 280.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 200.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 150.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 219.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 100.5 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 219.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 269.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 220.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 251.1 |
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) | 0.2799 | 0.038 | 3 |
Al(HO)3 (mp-27540) | 0.2906 | 0.017 | 3 |
Al(HO)3 (mp-626504) | 0.2807 | 0.041 | 3 |
Al(HO)3 (mp-625318) | 0.2351 | 0.025 | 3 |
Al(HO)3 (mp-626496) | 0.2874 | 0.024 | 3 |
Sr2Sn(HO)8 (mp-766178) | 0.6170 | 0.032 | 4 |
TcSb(OF4)2 (mp-555059) | 0.5035 | 0.000 | 4 |
AsXe2O4F9 (mp-672342) | 0.5092 | 0.319 | 4 |
Ba2Tl(HO)7 (mp-757586) | 0.5941 | 0.000 | 4 |
SbMoOF9 (mp-567264) | 0.6389 | 0.000 | 4 |
VF5 (mp-764959) | 0.7120 | 0.010 | 2 |
VF5 (mp-766781) | 0.7486 | 0.007 | 2 |
VF5 (mp-765273) | 0.7190 | 0.007 | 2 |
VF5 (mp-765241) | 0.7452 | 0.005 | 2 |
VF5 (mp-765218) | 0.7016 | 0.013 | 2 |
AsCSCl2F9 (mp-561244) | 0.7302 | 0.075 | 5 |
LiAl2H6ClO6 (mp-643655) | 0.6218 | 0.000 | 5 |
SbCSCl2F9 (mp-557900) | 0.7135 | 0.036 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.7105 | 0.105 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.6157 | 0.000 | 5 |
K3WC4N4OF (mp-651173) | 0.6688 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8387 eV |
Corrected Energy-171.9116 eV
-171.9116 eV = -163.4841 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)