Final Magnetic Moment0.008 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-1.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.277 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2O3 + SbO2 + SbAsO5 |
Band Gap0.025 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 MauguinP21/c [14] |
Hall-P 2yn |
Point Group2/m |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 259.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 343.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 294.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 294.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 188.9 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 283.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 86.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 245.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 173.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 343.6 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 86.6 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 123.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 49.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 245.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 164.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 343.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 86.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 259.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 294.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 259.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 343.6 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 283.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 343.6 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 196.4 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 259.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 283.3 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 245.4 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 283.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 259.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 123.1 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 259.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 173.3 |
| CdTe (mp-406) | <1 1 0> | <1 0 -1> | 259.9 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 94.4 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 147.3 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 283.3 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 245.4 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.4 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 283.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.2 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 259.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 343.6 |
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 |
|---|---|---|---|
| K2Cu3S3O13 (mp-556787) | 0.6853 | 0.000 | 4 |
| Li2Sn(PO3)6 (mp-757479) | 0.6504 | 0.083 | 4 |
| Rb2V(PO4)2 (mp-19481) | 0.6752 | 0.000 | 4 |
| Sb2P3(HO3)3 (mp-696655) | 0.6758 | 0.049 | 4 |
| LiFe(PO3)4 (mp-762578) | 0.6601 | 0.072 | 4 |
| Cr3(AsO4)4 (mvc-6525) | 0.5529 | 0.237 | 3 |
| Co3(AsO4)4 (mvc-6165) | 0.5049 | 0.226 | 3 |
| Fe3(AsO4)4 (mvc-6284) | 0.5460 | 0.227 | 3 |
| Cr3(P2O7)2 (mp-540208) | 0.6348 | 0.079 | 3 |
| Mn3(P2O7)2 (mp-540318) | 0.6415 | 0.042 | 3 |
| Rb2V2Cu(PO6)2 (mp-565480) | 0.6011 | 0.000 | 5 |
| LiVP3HO10 (mp-849441) | 0.7325 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Sb As O |
Final Energy/Atom-5.7561 eV |
Corrected Energy-287.2545 eV
-287.2545 eV = -264.7812 eV (uncorrected energy) - 22.4733 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)