Final Magnetic Moment8.000 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-2.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 + Ni(PO3)2 |
Band Gap2.297 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 MauguinPmcn [62] |
Hall-P 2n 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 222.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 270.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 203.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 305.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 254.6 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.2 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 270.9 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 244.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 254.6 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 111.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 222.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 270.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 254.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 152.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.2 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 222.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 222.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 122.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 111.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.6 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 305.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 101.8 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 143.2 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 90.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 101.8 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.2 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 152.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 90.3 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 180.6 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 222.3 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 270.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 270.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 254.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 254.6 |
| GaSe (mp-1943) | <1 0 0> | <0 1 0> | 270.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 254.6 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 222.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 101.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 222.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 143.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.5 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 270.9 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 270.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 254.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.6 |
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 |
|---|---|---|---|
| NiSbP2O9 (mvc-8469) | 0.2670 | 0.084 | 4 |
| NiTeP2O9 (mvc-8449) | 0.2050 | 0.051 | 4 |
| TaNiP2O9 (mvc-8489) | 0.2677 | 0.099 | 4 |
| MnNiP2O9 (mvc-8615) | 0.2855 | 0.120 | 4 |
| NiMoP2O9 (mvc-8474) | 0.0780 | 0.044 | 4 |
| TiO2 (mvc-4715) | 0.7471 | 0.184 | 2 |
| Cr8O21 (mp-716066) | 0.6991 | 0.029 | 2 |
| Ni2P2O9 (mvc-9066) | 0.3104 | 0.217 | 3 |
| Mn2P2O9 (mvc-10107) | 0.3718 | 0.054 | 3 |
| Fe2P2O9 (mvc-10164) | 0.3183 | 0.146 | 3 |
| Sb2P2O9 (mvc-9740) | 0.3557 | 0.115 | 3 |
| Cr2P2O9 (mvc-10120) | 0.3584 | 0.067 | 3 |
| MgNiSnP2O9 (mvc-8342) | 0.5332 | 0.064 | 5 |
| CaV2Ni2(P2O9)2 (mvc-12291) | 0.3916 | 0.030 | 5 |
| ZnNiSnP2O9 (mvc-8415) | 0.5387 | 0.065 | 5 |
| Li2FeH8(SO6)2 (mp-779816) | 0.5523 | 0.056 | 5 |
| LiV2P2H5O11 (mp-763721) | 0.4942 | 0.040 | 5 |
| Na4Be2Si6Sn(HO5)4 (mp-706336) | 0.7299 | 0.000 | 6 |
| KNaZrSi3H4O11 (mp-773906) | 0.6912 | 0.000 | 6 |
| Be2CoH20N2(O3F4)2 (mp-25732) | 0.7139 | 0.000 | 6 |
| AlZnH16N(OF)6 (mp-773079) | 0.6945 | 0.003 | 6 |
| AlNiH16N(OF)6 (mp-773587) | 0.6736 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P W_pv O |
Final Energy/Atom-6.9508 eV |
Corrected Energy-412.7862 eV
-412.7862 eV = -361.4438 eV (uncorrected energy) - 26.0600 eV (MP Advanced Correction) - 25.2824 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)