Final Magnetic Moment0.004 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-1.462 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density7.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + ZnO |
Band Gap0.382 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 207.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 238.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 172.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 276.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 238.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 241.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 172.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 141.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 141.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 141.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 333.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 172.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 141.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 103.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 103.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 241.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 172.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 172.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 172.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 143.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 276.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 69.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 172.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 172.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 345.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 138.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 234.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 141.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 292.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 276.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 175.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 241.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 103.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 292.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 238.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 276.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 103.6 |
C (mp-66) | <1 1 0> | <1 0 -1> | 143.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 172.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 292.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 172.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 141.6 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 333.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 238.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 172.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 310.8 |
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 |
---|---|---|---|
MgV4O8 (mvc-12231) | 0.5079 | 0.091 | 3 |
Mg(MoO2)4 (mvc-253) | 0.5165 | 0.135 | 3 |
Mg(BiO2)4 (mvc-2854) | 0.1446 | 0.147 | 3 |
Ca(BiO2)4 (mvc-2851) | 0.3267 | 0.115 | 3 |
Mg(FeO2)4 (mvc-12639) | 0.4603 | 0.177 | 3 |
Li4Ti4Co5O18 (mp-777142) | 0.4726 | 0.108 | 4 |
Li4Ti3(CoO3)6 (mp-769541) | 0.5568 | 0.120 | 4 |
LiAlFeO4 (mp-770714) | 0.5739 | 0.282 | 4 |
LiTiFeO4 (mp-770739) | 0.4953 | 0.047 | 4 |
Li2V3(OF)4 (mp-765791) | 0.5249 | 0.051 | 4 |
Mn2O3 (mp-771717) | 0.7259 | 0.088 | 2 |
Li4Ti4Mn4CoO18 (mp-775678) | 0.5274 | 0.080 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5710 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.5653 | 0.092 | 5 |
Li4Ti4Mn(Co2O9)2 (mp-769441) | 0.5267 | 0.099 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.5773 | 0.085 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.3684 eV |
Corrected Energy-75.4072 eV
-75.4072 eV = -69.7889 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)