material
LiCrP2O7
ID:
mp-850763
DOI:
10.17188/1308772
Final Magnetic Moment12.001 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-2.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 |
Band Gap1.964 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
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 297.7 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 295.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 295.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 238.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 232.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 232.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 118.3 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 297.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 59.1 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 297.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 310.5 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 297.7 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.4 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 177.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 295.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 295.7 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 228.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.4 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 297.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 310.5 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 228.0 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 228.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 232.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 232.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 295.7 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.4 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 251.8 |
| MgO (mp-1265) | <1 1 1> | <0 1 1> | 251.8 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 293.5 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 297.7 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 236.6 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 257.2 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 295.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 177.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 177.4 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 295.7 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 295.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 155.3 |
| PbS (mp-21276) | <1 0 0> | <1 1 1> | 257.2 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 155.3 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 295.7 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 295.7 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 155.3 |
| InSb (mp-20012) | <1 0 0> | <0 1 0> | 297.7 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 310.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 232.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 236.6 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 251.8 |
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 |
|---|---|---|---|
| Mn4(PO4)3 (mp-540071) | 0.5344 | 0.025 | 3 |
| Cr2P2O7 (mp-705599) | 0.5484 | 0.000 | 3 |
| Zn2P2O7 (mp-542331) | 0.4687 | 0.023 | 3 |
| Co2P2O7 (mp-25739) | 0.5567 | 0.001 | 3 |
| AlPO4 (mp-1019514) | 0.5658 | 0.083 | 3 |
| LiFeP2O7 (mp-762487) | 0.2289 | 0.044 | 4 |
| LiVP2O7 (mp-763554) | 0.1549 | 0.069 | 4 |
| ZnNiP2O7 (mvc-6988) | 0.2427 | 0.021 | 4 |
| ZnCuP2O7 (mvc-941) | 0.2441 | 0.025 | 4 |
| LiCoP2O7 (mp-540355) | 0.2400 | 0.025 | 4 |
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-7.1506 eV |
Corrected Energy-342.3415 eV
-342.3415 eV = -314.6253 eV (uncorrected energy) - 19.6641 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)