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-2.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + AlHO2 |
Band Gap4.766 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 302.7 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 302.7 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 204.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 175.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 251.3 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 200.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 234.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 302.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 275.6 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 136.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.5 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 200.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 216.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 155.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 155.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 220.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 292.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 272.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 136.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 282.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 219.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 219.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 188.5 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 242.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 330.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 216.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 256.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 234.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 136.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 300.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 183.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 183.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 216.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 157.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 117.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 110.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 330.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 219.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 275.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 183.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 175.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 175.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 220.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(HO)3 (mp-27540) | 0.2123 | 0.017 | 3 |
Al(HO)3 (mp-626470) | 0.2751 | 0.023 | 3 |
Al(HO)3 (mp-626435) | 0.2516 | 0.021 | 3 |
Al(HO)3 (mp-625762) | 0.2744 | 0.047 | 3 |
Al(HO)3 (mp-626496) | 0.2331 | 0.024 | 3 |
PH3NF5 (mp-722832) | 0.6444 | 0.000 | 4 |
SiH6(NF2)2 (mp-643277) | 0.5996 | 0.000 | 4 |
TcSb(OF4)2 (mp-555059) | 0.6101 | 0.000 | 4 |
AsXe2O4F9 (mp-672342) | 0.5928 | 0.319 | 4 |
AsCSF11 (mp-561235) | 0.6447 | 0.092 | 4 |
VF5 (mp-765218) | 0.7475 | 0.013 | 2 |
SbCSCl2F9 (mp-557900) | 0.6748 | 0.036 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.6447 | 0.105 | 5 |
MnCoH18(CN2)6 (mp-510728) | 0.6687 | 0.105 | 5 |
FeCoH18(NCl)6 (mp-24447) | 0.6875 | 0.000 | 5 |
CrCoH18(CN2)6 (mp-24376) | 0.6615 | 0.111 | 5 |
K3WC4N4OF (mp-651173) | 0.6494 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8447 eV |
Corrected Energy-172.0788 eV
-172.0788 eV = -163.6513 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)