Final Magnetic Moment7.974 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-0.859 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(CuO2)2 + Ni3O4 + O2 |
Band Gap0.013 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 2ybc |
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) | <1 0 0> | <0 0 1> | 210.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 158.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 288.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 96.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 263.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 221.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 275.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 96.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 288.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 96.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 263.7 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 263.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 192.1 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 300.1 |
| Ag (mp-124) | <1 1 1> | <1 1 0> | 121.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 275.1 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 275.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 96.0 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 300.1 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 275.1 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 300.1 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 275.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 263.7 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 300.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 263.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 221.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 192.1 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 263.7 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 300.1 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 288.1 |
| SiC (mp-7631) | <1 0 1> | <1 1 0> | 243.7 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 221.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 288.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 210.9 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 288.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 316.4 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZnCu2(NiO4)2 (mvc-10477) | 0.2293 | 0.254 | 4 |
| ZnCo2(CuO4)2 (mvc-10459) | 0.2823 | 0.151 | 4 |
| MgMn2(CuO4)2 (mvc-10463) | 0.2649 | 0.200 | 4 |
| MgFe2(CuO4)2 (mvc-10465) | 0.2300 | 0.172 | 4 |
| ZnFe2(CuO4)2 (mvc-10464) | 0.2162 | 0.191 | 4 |
| Al2O3 (mp-684713) | 0.7197 | 0.203 | 2 |
| ZnCo3O7 (mvc-7796) | 0.5995 | 0.245 | 3 |
| Cr9(PO4)8 (mp-31678) | 0.6134 | 0.087 | 3 |
| Cr4Si4O13 (mp-768078) | 0.5551 | 0.074 | 3 |
| Ga10Si2O19 (mp-768931) | 0.5492 | 0.074 | 3 |
| Ni7(P2O7)4 (mp-779819) | 0.5673 | 0.030 | 3 |
| Li2V2SiGeO10 (mp-771932) | 0.6628 | 0.046 | 5 |
| Li3V6Fe4(CuO12)2 (mp-774013) | 0.6571 | 0.033 | 5 |
| Al2Si2CuO7F2 (mp-557084) | 0.7051 | 0.019 | 5 |
| Li7FeP4O14F (mp-762690) | 0.4918 | 0.065 | 5 |
| Li7MnP4O14F (mp-762708) | 0.4880 | 0.068 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Cu_pv Ni_pv O |
Final Energy/Atom-4.7736 eV |
Corrected Energy-288.0123 eV
-288.0123 eV = -248.2270 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 17.3120 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)