Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiF2 + AlF3 |
Band Gap1.974 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 175.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 285.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 236.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 65.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 78.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 307.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 171.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 239.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 367.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 136.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 153.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 109.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 175.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 183.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 341.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 307.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 109.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 171.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 109.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 319.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 367.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 212.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 307.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 183.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 288.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 236.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 323.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 212.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 210.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 307.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 21.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 175.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.4 |
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 |
---|---|---|---|
AlCuF5 (mvc-13497) | 0.1356 | 0.053 | 3 |
AlCoF5 (mvc-15886) | 0.0820 | 0.049 | 3 |
AlVF5 (mvc-13983) | 0.0978 | 0.022 | 3 |
TiAlF5 (mvc-13886) | 0.1262 | 0.144 | 3 |
AlFeF5 (mvc-16231) | 0.1211 | 0.010 | 3 |
Mn2Os(CN)6 (mp-570761) | 0.6829 | 0.117 | 4 |
Mn2Fe(CN)6 (mp-567650) | 0.6115 | 0.183 | 4 |
Cd2Fe(CN)6 (mp-570514) | 0.6350 | 0.145 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.6502 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.6492 | 0.099 | 4 |
Sb2O5 (mvc-4486) | 0.6622 | 0.086 | 2 |
Ta2O5 (mvc-4415) | 0.7124 | 0.006 | 2 |
P2O5 (mp-990076) | 0.5172 | 0.677 | 2 |
IrO3 (mp-1022963) | 0.7136 | 0.044 | 2 |
Ta2O5 (mp-554867) | 0.6396 | 0.324 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv F |
Final Energy/Atom-5.1844 eV |
Corrected Energy-38.4550 eV
-38.4550 eV = -36.2910 eV (uncorrected energy) - 2.1640 eV (MP Advanced 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)