material
Li2Cr(PO3)4
ID:
mp-777104
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.494 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.327 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + Li2Cr(PO4)2 + P |
Band Gap2.956 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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 265.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.5 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 177.0 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 176.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 177.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 265.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.5 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 176.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 265.5 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 177.0 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 140.2 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 154.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 140.2 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 154.5 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 88.5 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 140.2 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 88.5 |
| GaP (mp-2490) | <1 1 1> | <0 1 1> | 265.2 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 88.5 |
| MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 265.2 |
| Si (mp-149) | <1 1 1> | <0 1 1> | 265.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 265.5 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 88.5 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 88.5 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 265.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 197.5 |
| WS2 (mp-224) | <0 0 1> | <1 0 1> | 176.4 |
| WS2 (mp-224) | <1 1 0> | <1 0 -1> | 154.5 |
| C (mp-48) | <1 1 0> | <0 0 1> | 265.5 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 88.5 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 265.5 |
| CsI (mp-614603) | <1 1 0> | <0 0 1> | 88.5 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 265.5 |
| SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 88.5 |
| MgF2 (mp-1249) | <1 1 0> | <1 1 -1> | 183.4 |
| GaTe (mp-542812) | <1 0 0> | <1 1 -1> | 183.4 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 265.5 |
| MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 265.5 |
| CaF2 (mp-2741) | <1 1 1> | <0 1 1> | 265.2 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 88.5 |
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 |
|---|---|---|---|
| Cr4(PO4)3 (mp-504357) | 0.6432 | 0.397 | 3 |
| Cr4(PO4)3 (mp-705240) | 0.6378 | 0.397 | 3 |
| LiPO3 (mp-557189) | 0.5990 | 0.001 | 3 |
| Mn2Si4O11 (mp-768088) | 0.6222 | 0.409 | 3 |
| Cu2P3O10 (mp-26532) | 0.6202 | 0.041 | 3 |
| LiCu2(PO3)5 (mp-760165) | 0.4521 | 0.060 | 4 |
| Li2CrSi3O8 (mp-762398) | 0.5170 | 1.444 | 4 |
| LiMn(PO3)3 (mp-540438) | 0.5281 | 0.033 | 4 |
| LiCu(PO3)2 (mp-759441) | 0.4653 | 0.085 | 4 |
| LiMn(PO3)3 (mp-689990) | 0.5190 | 0.033 | 4 |
| Na3LiMg4(Si2O5)6 (mp-695366) | 0.6890 | 0.710 | 5 |
| NaCaGaSi2O7 (mp-698690) | 0.6718 | 0.666 | 5 |
| AlSn3Se2ClO8 (mvc-1297) | 0.6390 | 0.259 | 5 |
| Cs2Li2B2P4O15 (mp-1019606) | 0.6668 | 0.000 | 5 |
| LiCu2P3(HO5)2 (mp-849424) | 0.6450 | 0.071 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.9182 eV |
Corrected Energy-567.5484 eV
-567.5484 eV = -525.7865 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 8.0520 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)