material
LiNiPO4
ID:
mp-761988
DOI:
10.17188/1292384
Final Magnetic Moment12.000 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap3.141 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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) | <1 0 1> | <1 0 0> | 313.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 250.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 243.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 303.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 262.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 60.8 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 262.0 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 250.8 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 108.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 217.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 313.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.3 |
| TePb (mp-19717) | <1 0 0> | <1 1 0> | 217.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 303.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 188.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 313.5 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 303.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 243.1 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 250.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 303.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 125.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 182.3 |
| CdTe (mp-406) | <1 0 0> | <1 1 0> | 217.2 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 60.8 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 303.9 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 60.8 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 313.5 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.3 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 243.1 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 60.8 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 262.0 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 313.5 |
| InSb (mp-20012) | <1 0 0> | <1 1 0> | 217.2 |
| C (mp-66) | <1 0 0> | <1 1 0> | 217.2 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 182.3 |
| LaF3 (mp-905) | <1 0 0> | <1 1 0> | 108.6 |
| LaF3 (mp-905) | <1 1 0> | <1 0 0> | 188.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.3 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 250.8 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 313.5 |
| WS2 (mp-224) | <1 1 1> | <0 0 1> | 243.1 |
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 |
|---|---|---|---|
| Fe3B7IO13 (mp-566623) | 0.4165 | 0.138 | 4 |
| LiCoPO4 (mp-863861) | 0.5549 | 0.079 | 4 |
| LiMnPO4 (mp-868420) | 0.4028 | 0.043 | 4 |
| LiCoPO4 (mp-761702) | 0.1267 | 0.081 | 4 |
| LiNiPO4 (mp-761987) | 0.3688 | 0.060 | 4 |
| Mn2O3 (mp-779818) | 0.6461 | 0.070 | 2 |
| Fe43O64 (mp-705779) | 0.7446 | 0.088 | 2 |
| Al2O3 (mp-7048) | 0.4305 | 0.009 | 2 |
| Fe5O8 (mp-543082) | 0.7324 | 0.440 | 2 |
| Ga2O3 (mp-886) | 0.4452 | 0.000 | 2 |
| Ta2Zn3O8 (mp-28251) | 0.4855 | 0.000 | 3 |
| Li2FeF4 (mp-853234) | 0.5007 | 0.094 | 3 |
| Ga4GeO8 (mp-29455) | 0.5342 | 0.000 | 3 |
| LiMnF3 (mp-763103) | 0.5476 | 0.037 | 3 |
| LiMn2F5 (mp-774365) | 0.4833 | 0.040 | 3 |
| Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6309 | 0.236 | 5 |
| MgTi2Be3(SiO4)3 (mvc-10530) | 0.6783 | 0.203 | 5 |
| Li2MnSiCO7 (mp-770080) | 0.6900 | 0.070 | 5 |
| Zn4SiTePbO10 (mp-558938) | 0.6656 | 0.000 | 5 |
| Li4TiCu3(PO4)4 (mp-760136) | 0.5751 | 0.097 | 5 |
| Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7018 | 0.010 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points36 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.2140 eV |
Corrected Energy-290.8284 eV
-290.8284 eV = -260.9894 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 12.9840 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)