Final Magnetic Moment24.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.349 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2PO5 + MnO2 + MnPO4 + Zn3(PO4)2 |
Band Gap0.221 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 238.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 238.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 63.4 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 72.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 334.4 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 201.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 334.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 156.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 216.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 234.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 191.1 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 288.4 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 234.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 334.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 234.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 288.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 334.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 312.1 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 212.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 216.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 312.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 234.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 334.4 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 253.6 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 288.4 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.6 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 234.1 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 234.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 216.3 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 317.0 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.5 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 95.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 317.0 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 312.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 238.9 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 190.2 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 253.6 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 234.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 156.1 |
| GaSe (mp-1943) | <0 0 1> | <1 1 0> | 100.5 |
| GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 212.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 191.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 95.5 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 183.0 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 238.9 |
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 |
|---|---|---|---|
| Ti3ZnP3O13 (mvc-10254) | 0.3386 | 0.126 | 4 |
| CaMn3P3O13 (mvc-10596) | 0.3077 | 0.000 | 4 |
| MgMn3P3O13 (mvc-10539) | 0.1156 | 0.046 | 4 |
| MgNi3P3O13 (mvc-10551) | 0.3469 | 0.126 | 4 |
| NaFe3P3O13 (mp-1040459) | 0.3262 | 0.030 | 4 |
| Ni6P7O24 (mp-504372) | 0.5199 | 0.016 | 3 |
| Ni5(PO4)4 (mp-32329) | 0.5901 | 0.045 | 3 |
| VFeO4 (mp-540630) | 0.6418 | 0.112 | 3 |
| Sn2P2O7 (mp-768330) | 0.6091 | 0.079 | 3 |
| LiFeF4 (mp-777920) | 0.6289 | 0.090 | 3 |
| LiMgIn(MoO4)3 (mp-566467) | 0.6523 | 0.000 | 5 |
| LiV3Fe2CuO12 (mp-767459) | 0.6078 | 0.016 | 5 |
| LiVP2HO8 (mp-777138) | 0.6615 | 0.032 | 5 |
| LiVP2HO8 (mp-780110) | 0.6493 | 0.032 | 5 |
| LiVP2HO8 (mp-780485) | 0.6655 | 0.032 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Zn P O |
Final Energy/Atom-7.0970 eV |
Corrected Energy-312.2252 eV
-312.2252 eV = -283.8805 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 10.0851 eV (MP Advanced 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)