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-0.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.263 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBr2O3 + Au2O3 + Br |
Band Gap0.721 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 220.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 284.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 331.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 331.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 220.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 170.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 270.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 142.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 347.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 252.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 283.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 331.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 142.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 236.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 220.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 220.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 270.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 203.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 253.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 126.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 347.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 189.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 284.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 97.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 157.7 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 236.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 331.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 94.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 169.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 220.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 253.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 142.0 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 227.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 142.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 227.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 331.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 331.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 31.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 56.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 157.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 331.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 347.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 283.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 126.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 253.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 284.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Au Br O |
Final Energy/Atom-3.7006 eV |
Corrected Energy-30.1885 eV
-30.1885 eV = -29.6046 eV (uncorrected energy) - 0.5839 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)