material
Na2NiPCO7
ID:
mp-775512
DOI:
10.17188/1303212
Final Magnetic Moment3.870 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-2.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiCO3 + Na4P2O7 + O2 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
X-Ray Diffraction
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <1 0 0> | 277.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 67.3 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 206.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 277.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.0 |
| GaSe (mp-1943) | <1 1 0> | <0 1 -1> | 117.2 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 277.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 202.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 67.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 202.0 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 134.6 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 -1> | 234.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 274.7 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 277.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 269.3 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 228.4 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 117.2 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 117.2 |
| C (mp-66) | <1 0 0> | <0 0 1> | 202.0 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 206.0 |
| KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 137.3 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 277.1 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 134.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 269.3 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 274.7 |
| SiC (mp-11714) | <1 1 0> | <0 1 1> | 206.9 |
| SiC (mp-11714) | <1 1 1> | <0 0 1> | 269.3 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 202.0 |
| MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 202.0 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 202.0 |
| WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 202.0 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 277.1 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 134.6 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 277.1 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 92.4 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 269.3 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 274.7 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 202.0 |
| ZnO (mp-2133) | <1 0 0> | <0 1 0> | 68.7 |
| ZnO (mp-2133) | <1 1 0> | <1 1 -1> | 149.3 |
| GaTe (mp-542812) | <0 0 1> | <1 0 1> | 228.4 |
| GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 228.4 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 277.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li4Fe7(PO4)6 (mp-762519) | 0.7497 | 0.056 | 4 |
| Na3Ca(BO2)5 (mp-542719) | 0.7291 | 0.000 | 4 |
| LiSn10(PO4)7 (mp-765193) | 0.6595 | 0.086 | 4 |
| MgAg3P3O13 (mvc-10125) | 0.7361 | 0.091 | 4 |
| Na2NiPCO7 (mp-768089) | 0.2085 | 0.020 | 5 |
| Na2NiPCO7 (mp-775768) | 0.1509 | 0.023 | 5 |
| Na3Ni2P2(CO7)2 (mp-769492) | 0.2316 | 0.041 | 5 |
| Na3Ni2P2(CO7)2 (mp-775559) | 0.2221 | 0.040 | 5 |
| Na2NiPCO7 (mp-776013) | 0.1814 | 0.021 | 5 |
| Na5LiCo2P2(CO7)2 (mp-761297) | 0.5772 | 0.014 | 6 |
| Na5LiNi2P2(CO7)2 (mp-770324) | 0.5321 | 0.010 | 6 |
| Na2LiFePCO7 (mp-773940) | 0.6035 | 0.021 | 6 |
| Na2LiFePCO7 (mp-773705) | 0.5610 | 0.021 | 6 |
| Na5LiNi2P2(CO7)2 (mp-771060) | 0.6106 | 0.013 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv P C O |
Final Energy/Atom-6.2567 eV |
Corrected Energy-328.6441 eV
-328.6441 eV = -300.3239 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
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)