material
LiNiP2O7
ID:
mp-32321
DOI:
10.17188/1206147
Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.240 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiNi2P3O10 + O2 |
Band Gap0.018 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 |
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaN (mp-804) | <1 0 1> | <1 1 1> | 247.5 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 228.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 155.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 216.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.3 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 310.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 228.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 232.5 |
| AlN (mp-661) | <1 0 0> | <1 1 -1> | 294.8 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 302.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 181.3 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 330.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 152.3 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 97.2 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 304.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 228.4 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 302.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 181.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 304.6 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 310.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.3 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 181.3 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 181.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.6 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.6 |
| SiC (mp-7631) | <0 0 1> | <1 0 -1> | 232.5 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 302.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 275.5 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 232.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 304.6 |
| TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 194.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 165.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 196.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 302.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 241.7 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 220.4 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 304.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 220.4 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 228.4 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 330.6 |
| Mg (mp-153) | <0 0 1> | <1 0 -1> | 310.0 |
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 |
|---|---|---|---|
| Na3Mg2P5O16 (mp-555005) | 0.3391 | 0.000 | 4 |
| LiMnP2O7 (mp-540221) | 0.3616 | 0.024 | 4 |
| LiCoP2O7 (mp-540375) | 0.2307 | 0.032 | 4 |
| LiTiP2O7 (mp-758145) | 0.3085 | 0.098 | 4 |
| Li2VP2O7 (mp-764135) | 0.4164 | 0.025 | 4 |
| LiBeH3 (mp-24817) | 0.5747 | 0.000 | 3 |
| Fe7(P2O7)4 (mp-650224) | 0.5449 | 0.006 | 3 |
| Cr4Si4O13 (mp-768078) | 0.4539 | 0.074 | 3 |
| Mn7(P2O7)4 (mp-779406) | 0.5302 | 0.000 | 3 |
| Ni7(P2O7)4 (mp-779819) | 0.5325 | 0.030 | 3 |
| Li2V2SiGeO10 (mp-771932) | 0.5554 | 0.046 | 5 |
| Li3MnV(P2O7)2 (mp-850951) | 0.5659 | 0.009 | 5 |
| LiCoPO4F (mp-763325) | 0.5807 | 0.077 | 5 |
| NaLiMnP2O7 (mp-778279) | 0.5380 | 0.041 | 5 |
| Li3MnV(PO4)3 (mp-779876) | 0.5797 | 0.068 | 5 |
| Li12MnV3P4(CO7)4 (mp-868603) | 0.7414 | 0.068 | 6 |
| Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7401 | 0.000 | 6 |
| Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6751 | 0.422 | 6 |
| Li6MnVP2(CO7)2 (mp-767281) | 0.7431 | 0.064 | 6 |
| Li12V3FeP4(CO7)4 (mp-767693) | 0.7395 | 0.065 | 6 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.7442 | 0.002 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv O P Ni_pv |
Final Energy/Atom-6.4189 eV |
Corrected Energy-310.7515 eV
-310.7515 eV = -282.4314 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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User remarks:
- Li ion battery electrode
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)