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 OrderingNon-magnetic |
Formation Energy / Atom-1.729 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O5 |
Band Gap1.034 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 MauguinCcmm [63] |
Hall-C 2c 2c |
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 0> | 274.0 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 352.2 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 107.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 99.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 285.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 285.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 313.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 226.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.7 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 226.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 226.3 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 226.3 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 274.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 204.2 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 214.5 |
| TePb (mp-19717) | <1 1 1> | <0 1 1> | 226.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 352.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.4 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 226.3 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 282.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 226.3 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 107.3 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 285.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 274.0 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 226.3 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 234.8 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 226.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 299.6 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.9 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 226.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 113.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 352.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 313.1 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 214.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 274.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 326.8 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 274.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 195.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.7 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 117.4 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 274.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 81.7 |
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 |
|---|---|---|---|
| YSb(WO4)2 (mvc-606) | 0.5967 | 0.189 | 4 |
| K2Te(WO4)3 (mp-566368) | 0.7141 | 0.000 | 4 |
| Rb2Te(WO4)3 (mp-567014) | 0.7091 | 0.000 | 4 |
| LiV2(OF)3 (mp-782714) | 0.6620 | 0.094 | 4 |
| LiV2(OF)3 (mp-782821) | 0.6339 | 0.097 | 4 |
| Bi2O5 (mvc-8471) | 0.2278 | 0.143 | 2 |
| Ta2O5 (mp-10390) | 0.6659 | 0.008 | 2 |
| Nb2O5 (mp-604) | 0.7408 | 0.019 | 2 |
| Sb2O5 (mp-1705) | 0.5732 | 0.000 | 2 |
| SbO2 (mp-230) | 0.7135 | 0.000 | 2 |
| Al(BiO3)3 (mvc-14843) | 0.5753 | 0.088 | 3 |
| CdSe2O5 (mp-9178) | 0.6039 | 0.000 | 3 |
| Nb2O3F2 (mp-753532) | 0.6153 | 0.008 | 3 |
| V(SbO3)4 (mp-770857) | 0.6422 | 0.055 | 3 |
| LiFeF4 (mp-777252) | 0.6439 | 0.069 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Sb O |
Final Energy/Atom-5.9311 eV |
Corrected Energy-90.0582 eV
-90.0582 eV = -83.0353 eV (uncorrected energy) - 7.0229 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)