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-2.827 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.992 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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 0 1> | 214.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 289.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 211.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 171.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 128.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 42.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 342.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 289.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 289.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 85.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 96.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 128.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 300.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 135.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 257.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 289.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 257.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 135.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 135.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 105.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 300.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 257.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 85.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 105.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 128.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 96.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 300.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 300.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 342.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 300.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 85.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 300.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 289.2 |
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 |
---|---|---|---|
RuOF4 (mp-683982) | 0.4548 | 0.028 | 3 |
Sb3(BrF8)2 (mp-27318) | 0.4570 | 0.000 | 3 |
Ta2Hg2F11 (mp-581413) | 0.3942 | 0.000 | 3 |
OsOF4 (mp-558879) | 0.4325 | 0.016 | 3 |
CrSbF10 (mp-566402) | 0.4740 | 0.000 | 3 |
SbTe(IF2)3 (mp-554942) | 0.6110 | 0.043 | 4 |
SbI(OF4)2 (mp-557917) | 0.6112 | 0.023 | 4 |
Sb2SNF11 (mp-560450) | 0.3798 | 0.067 | 4 |
ReTe5O6F25 (mp-649177) | 0.5972 | 0.026 | 4 |
SbMoOF9 (mp-567264) | 0.5054 | 0.000 | 4 |
CrF5 (mp-639662) | 0.2990 | 0.000 | 2 |
VF5 (mp-766781) | 0.3474 | 0.006 | 2 |
VF5 (mp-765273) | 0.3029 | 0.006 | 2 |
VF5 (mp-765241) | 0.3089 | 0.005 | 2 |
VF5 (mp-765218) | 0.3415 | 0.012 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.4804 | 0.081 | 5 |
LiAl2H6ClO6 (mp-643655) | 0.6295 | 0.000 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6328 | 0.083 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6028 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6320 | 0.092 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6295 | 0.108 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2433 eV |
Corrected Energy-265.1353 eV
-265.1353 eV = -251.6793 eV (uncorrected energy) - 13.4560 eV (MP Advanced 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)