Final Magnetic Moment2.991 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-1.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.161 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + SnO2 + ZnO |
Band Gap0.033 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 103.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 298.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 298.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 298.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 253.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 179.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 298.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 298.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 298.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 298.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 253.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 253.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 298.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 298.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 253.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 103.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 59.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 168.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 298.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 253.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 179.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 253.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 253.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 298.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 298.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 238.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 238.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 298.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 238.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 179.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 253.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 119.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 168.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 253.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 179.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 238.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 238.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 119.4 |
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 |
---|---|---|---|
LaMn7O12 (mp-567029) | 0.1277 | 0.065 | 3 |
CaMn7O12 (mp-541644) | 0.1381 | 0.020 | 3 |
PrMn7O12 (mp-19354) | 0.1896 | 0.022 | 3 |
YCu7O12 (mvc-1832) | 0.1680 | 0.000 | 3 |
PrMn7O12 (mp-567134) | 0.1438 | 0.022 | 3 |
CaCu3(RuO3)4 (mp-6036) | 0.0669 | 0.027 | 4 |
CaCu3(SnO3)4 (mp-18190) | 0.0169 | 0.064 | 4 |
ZnCr4(CuO4)3 (mvc-8313) | 0.0640 | 0.083 | 4 |
Mn4Zn(CuO4)3 (mvc-8312) | 0.0326 | 0.095 | 4 |
CaCu3(SnO3)4 (mvc-16303) | 0.0170 | 0.064 | 4 |
CaCr2Cu3(SbO6)2 (mp-510534) | 0.1753 | 0.060 | 5 |
CaNb2Ga2(CuO4)3 (mp-686705) | 0.1744 | 0.111 | 5 |
CaGa2Cu3(SbO6)2 (mp-41331) | 0.1675 | 0.080 | 5 |
CaGa2Cu3(RuO6)2 (mp-720504) | 0.1516 | 0.029 | 5 |
NdTi3Fe(CuO4)3 (mp-39888) | 0.1889 | 0.046 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Sn_d O |
Final Energy/Atom-5.6019 eV |
Corrected Energy-120.4653 eV
-120.4653 eV = -112.0379 eV (uncorrected energy) - 8.4275 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)