Final Magnetic Moment0.001 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-1.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.287 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. |
Density8.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + ZnO |
Band Gap0.677 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 MauguinCmcm [63] |
Hall-C 2c 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 316.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 158.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 111.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 259.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 185.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 185.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 263.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 111.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 259.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 185.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 111.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 316.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 111.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 263.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 111.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 185.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 259.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 148.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 112.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 300.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 158.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 262.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 252.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 334.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 158.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 222.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 300.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 263.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 334.1 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 316.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 211.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 158.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 262.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 334.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 158.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 259.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 158.3 |
Al (mp-134) | <1 0 0> | <1 1 0> | 131.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 111.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 297.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 222.7 |
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 |
---|---|---|---|
Mg(SnO2)2 (mvc-6035) | 0.5705 | 0.396 | 3 |
Mg(BiO2)2 (mvc-6076) | 0.4343 | 0.275 | 3 |
Zn(SnO2)2 (mvc-6087) | 0.4322 | 0.395 | 3 |
Zn(MoO2)2 (mvc-6400) | 0.5388 | 0.146 | 3 |
Zn(WO2)2 (mvc-6422) | 0.5190 | 0.427 | 3 |
MnBiS2Cl (mp-558130) | 0.7124 | 0.000 | 4 |
CdBiS2Cl (mp-558849) | 0.7396 | 0.012 | 4 |
FeBiS2Br (mp-1078379) | 0.7040 | 0.275 | 4 |
Fe3O4 (mp-715275) | 0.7051 | 0.111 | 2 |
Fe3O4 (mp-18731) | 0.6452 | 0.106 | 2 |
Mn3O4 (mp-715570) | 0.7376 | 0.053 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.1232 eV |
Corrected Energy-77.3428 eV
-77.3428 eV = -71.7245 eV (uncorrected energy) - 5.6183 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)