Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.969 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + P + Ti5(PO5)4 + MgTi2(PO5)2 |
Band Gap0.078 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/m [11] |
Hall-P 2yb |
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] |
|---|---|---|---|
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 310.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 232.5 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 299.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 327.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.9 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 232.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 296.6 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 235.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 296.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 327.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 346.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 327.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 247.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 224.9 |
| BN (mp-984) | <0 0 1> | <1 0 -1> | 299.9 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 183.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 98.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 98.9 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 232.5 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 265.3 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 75.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 346.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 346.0 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 232.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 327.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 65.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 346.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 235.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 196.2 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 310.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 247.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 215.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 224.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 247.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 224.9 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 261.6 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 232.5 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 232.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.4 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.9 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 232.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.9 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 196.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 346.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 247.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 261.6 |
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 |
|---|---|---|---|
| CaTi3P3O13 (mvc-10257) | 0.1902 | 0.080 | 4 |
| MgCo3P3O13 (mvc-10586) | 0.2108 | 0.061 | 4 |
| ZnFe3P3O13 (mvc-10557) | 0.2224 | 0.056 | 4 |
| MgFe3P3O13 (mvc-10531) | 0.2232 | 0.044 | 4 |
| ZnCo3P3O13 (mvc-10556) | 0.2221 | 0.075 | 4 |
| Sn2P2O7 (mp-768330) | 0.7228 | 0.079 | 3 |
| Li3V2P4(HO8)2 (mp-850257) | 0.7257 | 0.022 | 5 |
| Li3V2P4(HO8)2 (mp-776714) | 0.7318 | 0.024 | 5 |
| Li3V2P4(HO8)2 (mp-779902) | 0.7258 | 0.020 | 5 |
| LiVP2HO8 (mp-780110) | 0.7343 | 0.032 | 5 |
| LiVP2HO8 (mp-781014) | 0.7336 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv P O |
Final Energy/Atom-7.7960 eV |
Corrected Energy-330.1006 eV
-330.1006 eV = -311.8411 eV (uncorrected energy) - 18.2595 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)