material
LiNiPO4
ID:
mp-761541
DOI:
10.17188/1292067
Final Magnetic Moment24.001 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-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap2.864 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 |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 328.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 262.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.2 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 328.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 262.6 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 261.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 328.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 142.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.2 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.6 |
| InAs (mp-20305) | <1 1 1> | <0 1 0> | 126.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 328.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.0 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 226.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 328.2 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.6 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 226.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 196.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 65.6 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 173.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 65.6 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 226.9 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 328.2 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 253.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 196.9 |
| SiC (mp-7631) | <1 0 0> | <1 0 -1> | 226.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 142.5 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 328.2 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 328.2 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 261.6 |
| PbS (mp-21276) | <1 0 0> | <0 1 1> | 142.5 |
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 253.0 |
| PbS (mp-21276) | <1 1 1> | <0 1 0> | 126.5 |
| GaP (mp-2490) | <1 1 0> | <1 0 1> | 173.1 |
| InP (mp-20351) | <1 0 0> | <0 1 1> | 142.5 |
| InP (mp-20351) | <1 1 0> | <0 1 0> | 253.0 |
| InP (mp-20351) | <1 1 1> | <0 1 0> | 126.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 262.6 |
| Ni (mp-23) | <1 1 1> | <0 1 0> | 126.5 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 262.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 142.5 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 262.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 173.1 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.8 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 130.8 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 328.2 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 261.6 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 261.6 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiNiPO4 (mp-766646) | 0.3002 | 0.071 | 4 |
| LiCoPO4 (mp-865198) | 0.3211 | 0.049 | 4 |
| LiFePO4 (mp-704251) | 0.2847 | 0.052 | 4 |
| LiMnPO4 (mp-761538) | 0.3156 | 0.058 | 4 |
| LiMnPO4 (mp-761542) | 0.2942 | 0.056 | 4 |
| C10F3 (mp-647169) | 0.7270 | 0.324 | 2 |
| Cu4As2O9 (mp-559159) | 0.6642 | 0.015 | 3 |
| Na2Ti2O5 (mp-762058) | 0.6587 | 0.033 | 3 |
| Li2MnF4 (mp-778801) | 0.6123 | 0.065 | 3 |
| LiB3O5 (mp-1020025) | 0.6829 | 0.046 | 3 |
| Na2Ti2O5 (mp-779477) | 0.6877 | 0.028 | 3 |
| NaLiZnP2O7 (mp-676483) | 0.7341 | 0.000 | 5 |
| Li3BePCO7 (mp-771341) | 0.7414 | 0.052 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.1849 eV |
Corrected Energy-579.2096 eV
-579.2096 eV = -519.5317 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 25.9680 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)