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-1.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.308 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. |
Density8.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + ZnO |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 310.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 310.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 310.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 310.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 221.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 209.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 104.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 354.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 221.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 181.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 310.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 221.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 186.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 354.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 354.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 310.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 221.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 104.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 209.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 221.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 310.0 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 186.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 310.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 310.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 221.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 132.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 44.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 354.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 209.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 221.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 132.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 221.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 310.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 310.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 209.0 |
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(BiO2)4 (mvc-8747) | 0.0855 | 0.302 | 3 |
Mg(SbO2)4 (mvc-8751) | 0.2664 | 0.488 | 3 |
Zn(SnO2)4 (mvc-8750) | 0.3842 | 0.214 | 3 |
Mg(SnO2)4 (mvc-8773) | 0.3180 | 0.206 | 3 |
Zn(SbO2)4 (mvc-8799) | 0.2613 | 0.465 | 3 |
LiTiV3O8 (mp-782720) | 0.4691 | 0.103 | 4 |
LiMn2Cr2O8 (mp-780798) | 0.4203 | 0.099 | 4 |
LiMn2(CoO4)2 (mp-778584) | 0.4590 | 0.051 | 4 |
LiFeCo3O8 (mp-763089) | 0.4899 | 0.030 | 4 |
LiTi3VO8 (mp-768011) | 0.4886 | 0.096 | 4 |
Cr5S8 (mp-684674) | 0.5898 | 0.012 | 2 |
Mn5O8 (mp-761290) | 0.5154 | 0.078 | 2 |
V3O5 (mp-542441) | 0.6452 | 0.028 | 2 |
Ti3O5 (mp-556754) | 0.6619 | 0.017 | 2 |
Ti8C5 (mp-27919) | 0.6516 | 0.000 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.6651 | 0.055 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.6643 | 0.080 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6532 | 0.075 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6474 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6387 | 0.059 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.2103 eV |
Corrected Energy-73.3524 eV
-73.3524 eV = -67.7341 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)