Final Magnetic Moment30.000 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-2.319 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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 ToZn(FeO2)2 + FePO4 + Zn3(PO4)2 |
Band Gap2.015 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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 244.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 152.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 342.2 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 271.2 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 342.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 304.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 228.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 244.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 228.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 228.1 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 219.4 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 219.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 146.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 257.0 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 292.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 321.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 342.2 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 152.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.7 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 321.3 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 271.2 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 228.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 342.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 321.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.3 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 304.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 321.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 219.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 219.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 342.2 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 263.1 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 228.1 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 76.0 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 180.8 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 97.8 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 97.8 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 228.1 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 228.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 293.3 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 192.8 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 298.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 97.8 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Zn Fe_pv P O |
Final Energy/Atom-6.8043 eV |
Corrected Energy-306.8283 eV
-306.8283 eV = -272.1708 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 16.3980 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)