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-2.850 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. |
Density7.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.969 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 1 0> | 77.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 233.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 77.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 110.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 233.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 233.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 233.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 233.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 110.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 233.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 155.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 220.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 233.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 311.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 311.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 233.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 233.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 233.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 148.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 233.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 77.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 233.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 233.6 |
Au (mp-81) | <1 0 0> | <0 1 0> | 155.7 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 77.9 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 110.1 |
C (mp-48) | <0 0 1> | <0 1 0> | 311.5 |
C (mp-48) | <1 1 1> | <0 1 0> | 311.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 110.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.9 |
Au (mp-81) | <1 1 0> | <0 1 1> | 220.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 311.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 148.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 77.9 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 110.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 233.6 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 220.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 77.9 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 110.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 155.7 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 110.1 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 311.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 233.6 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 233.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 233.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 311.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3(CuO3)2 (mvc-11334) | 0.6691 | 0.136 | 3 |
Eu4Au2O9 (mp-21787) | 0.1528 | 0.000 | 3 |
Gd4Au2O9 (mp-623092) | 0.2022 | 0.000 | 3 |
Sm4Au2O9 (mp-16160) | 0.1706 | 0.000 | 3 |
Nd4Au2O9 (mp-3374) | 0.1145 | 0.000 | 3 |
KSmPdO3 (mp-557232) | 0.6663 | 0.024 | 4 |
KGdPdO3 (mp-555331) | 0.6631 | 0.036 | 4 |
KNdPdO3 (mp-558831) | 0.6858 | 0.016 | 4 |
KEuPdO3 (mp-555949) | 0.6775 | 0.014 | 4 |
KPrPdO3 (mp-560569) | 0.7007 | 0.008 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Au O |
Final Energy/Atom-7.1505 eV |
Corrected Energy-454.3133 eV
-454.3133 eV = -429.0309 eV (uncorrected energy) - 25.2824 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)