Final Magnetic Moment8.202 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-2.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr(PO3)3 + O2 + CrNiO4 + Ni2P2O7 |
Band Gap0.000 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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 294.3 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 234.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 343.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.4 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 106.7 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 343.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 147.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 117.5 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 173.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 343.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.2 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 213.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 343.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 343.4 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.0 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 213.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.3 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 343.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 98.1 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 145.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 343.4 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.5 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.2 |
| TePb (mp-19717) | <1 1 1> | <0 1 1> | 298.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 196.2 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 245.3 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 98.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 343.4 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 213.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 245.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 98.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 213.4 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 234.9 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 234.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 213.4 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 234.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 245.3 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 137.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 343.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 343.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 98.1 |
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) | 0.2097 | 0.084 | 4 |
| NiSnP2O9 (mvc-9062) | 0.2394 | 0.149 | 4 |
| FeNiP2O9 (mvc-8623) | 0.2382 | 0.184 | 4 |
| MnNiP2O9 (mvc-8615) | 0.2330 | 0.120 | 4 |
| NiMoP2O9 (mvc-8474) | 0.2771 | 0.044 | 4 |
| Cr8O21 (mp-565489) | 0.7368 | 0.024 | 2 |
| Cr8O21 (mp-716066) | 0.6055 | 0.029 | 2 |
| Ni2P2O9 (mvc-9066) | 0.2658 | 0.217 | 3 |
| Mn2P2O9 (mvc-10107) | 0.3506 | 0.054 | 3 |
| Fe2P2O9 (mvc-10164) | 0.2686 | 0.146 | 3 |
| Cr2P2O9 (mvc-10120) | 0.2820 | 0.067 | 3 |
| V2P2O9 (mvc-12304) | 0.3876 | 0.036 | 3 |
| MgNiSnP2O9 (mvc-8342) | 0.4684 | 0.064 | 5 |
| CaV2Ni2(P2O9)2 (mvc-12291) | 0.3550 | 0.030 | 5 |
| ZnNiSnP2O9 (mvc-8415) | 0.5480 | 0.065 | 5 |
| MnP3H12NO7 (mp-578744) | 0.5436 | 0.052 | 5 |
| LiV2P2H5O11 (mp-763721) | 0.4648 | 0.040 | 5 |
| InBP2H5NO9 (mp-752709) | 0.6500 | 0.000 | 6 |
| KNaZrSi3H4O11 (mp-773906) | 0.6835 | 0.000 | 6 |
| Be2CoH20N2(O3F4)2 (mp-25732) | 0.7228 | 0.000 | 6 |
| AlZnH16N(OF)6 (mp-773079) | 0.7018 | 0.003 | 6 |
| AlNiH16N(OF)6 (mp-773587) | 0.6838 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Ni_pv P O |
Final Energy/Atom-6.6345 eV |
Corrected Energy-386.9827 eV
-386.9827 eV = -344.9923 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.7080 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)