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-0.737 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density1.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi + H4NCl + H3ClO + C + H4C |
Band Gap3.509 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 185.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 299.3 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 299.3 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 244.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 299.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 299.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 239.4 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 239.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 299.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 239.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 239.4 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 185.9 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 239.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.2 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.4 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 122.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 136.0 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 136.0 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 239.4 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.3 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 239.4 |
| LaF3 (mp-905) | <1 0 1> | <0 1 1> | 136.0 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 179.6 |
| PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.4 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 299.3 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 140.2 |
| InP (mp-20351) | <1 1 0> | <1 0 1> | 152.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 299.3 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 140.2 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 299.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 179.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 299.3 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 239.4 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 185.9 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 299.3 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.6 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 299.3 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 239.4 |
| C (mp-66) | <1 0 0> | <0 0 1> | 179.6 |
| C (mp-66) | <1 1 0> | <0 0 1> | 179.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 299.3 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 179.6 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 299.3 |
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 |
|---|---|---|---|
| CsTi(PS4)2 (mp-645687) | 0.7256 | 0.000 | 4 |
| K2In(PSe4)2 (mp-581517) | 0.7377 | 0.000 | 4 |
| MoP(Cl3O)2 (mp-566590) | 0.7099 | 0.058 | 4 |
| RePCl9 (mp-29592) | 0.7264 | 0.016 | 3 |
| SnPCl9 (mp-28293) | 0.6979 | 0.005 | 3 |
| TiPCl9 (mp-27664) | 0.7031 | 0.001 | 3 |
| Ti2PCl13 (mp-27921) | 0.6219 | 0.000 | 3 |
| MoPCl9 (mp-23397) | 0.6888 | 0.000 | 3 |
| Sr2ZnNi2(PO4)4 (mvc-15106) | 0.7498 | 0.078 | 5 |
| SnH46C18(Br2N)2 (mp-570929) | 0.6823 | 0.093 | 5 |
| Mn2H30C9N3Cl7 (mp-568698) | 0.7393 | 0.075 | 5 |
| SiH21C6N2OF5 (mp-849790) | 0.6261 | 0.119 | 6 |
| CuH14C3NCl3O2 (mp-561308) | 0.6520 | 0.088 | 6 |
| FeH14C3Br3NO2 (mp-600524) | 0.3202 | 0.034 | 6 |
| CoH14C3NCl3O2 (mp-600527) | 0.2217 | 0.055 | 6 |
| MnH14C3NCl3O2 (mp-600501) | 0.3606 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points5 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H C N Cl O |
Final Energy/Atom-4.7716 eV |
Corrected Energy-472.3520 eV
-472.3520 eV = -458.0777 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)