Final Magnetic Moment-5.000 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-1.693 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.258 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. |
Density8.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO2 + MgWO4 + W18O49 + Cu |
Band Gap0.043 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 1> | 102.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 292.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 -1 -1> | 296.2 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 102.3 |
| AlN (mp-661) | <1 0 0> | <1 -1 -1> | 237.0 |
| AlN (mp-661) | <1 0 1> | <1 1 -1> | 237.9 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 216.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 59.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 296.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 250.8 |
| GaAs (mp-2534) | <1 0 0> | <1 -1 -1> | 296.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.2 |
| GaN (mp-804) | <0 0 1> | <1 -1 -1> | 177.7 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 293.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 292.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 209.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 334.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 216.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 334.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 293.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 177.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.0 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 209.4 |
| InAs (mp-20305) | <1 0 0> | <1 -1 -1> | 296.2 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 334.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 -1 -1> | 296.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 296.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 292.6 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 144.6 |
| LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 296.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 250.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 334.4 |
| Te2W (mp-22693) | <0 1 1> | <0 1 1> | 289.2 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.6 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 216.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 125.4 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 217.6 |
| TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 293.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 167.2 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.6 |
| Ag (mp-124) | <1 0 0> | <1 -1 -1> | 296.2 |
| Ag (mp-124) | <1 1 0> | <1 1 -1> | 297.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 289.2 |
| SiC (mp-7631) | <1 0 0> | <1 -1 -1> | 237.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 292.6 |
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 |
|---|---|---|---|
| YCu3(MoO3)4 (mvc-2235) | 0.1875 | 0.137 | 4 |
| AlV4(CuO4)3 (mvc-2181) | 0.1466 | 0.280 | 4 |
| YCu3(WO3)4 (mvc-2286) | 0.1775 | 0.214 | 4 |
| CaCu3(WO3)4 (mvc-8394) | 0.1373 | 0.173 | 4 |
| AlCu3(NiO3)4 (mvc-2226) | 0.2027 | 0.240 | 4 |
| YCu7O12 (mvc-1832) | 0.3804 | 0.000 | 3 |
| AlCu7O12 (mvc-1846) | 0.3404 | 0.202 | 3 |
| LaMn7O12 (mp-567029) | 0.4202 | 0.015 | 3 |
| PrMn7O12 (mp-19354) | 0.3745 | 0.020 | 3 |
| Li3CuF6 (mp-760812) | 0.3728 | 0.052 | 3 |
| NdTi3Fe(CuO4)3 (mp-39888) | 0.3261 | 0.054 | 5 |
| CaCr2Cu3(SbO6)2 (mp-510534) | 0.3953 | 0.058 | 5 |
| CaNb2Ga2(CuO4)3 (mp-686705) | 0.3954 | 0.095 | 5 |
| CaGa2Cu3(SbO6)2 (mp-41331) | 0.3997 | 0.086 | 5 |
| CaTa2Ga2(CuO4)3 (mp-694913) | 0.3320 | 0.095 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Cu_pv W_pv O |
Final Energy/Atom-6.6489 eV |
Corrected Energy-158.8092 eV
-158.8092 eV = -132.9778 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 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)