material
Li2CrPO4F
ID:
mp-763733
DOI:
10.17188/1293838
Final Magnetic Moment31.991 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-2.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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 ToCr3(PO4)2 + LiF + Li3PO4 |
Band Gap2.617 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%)
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> | <1 0 -1> | 204.0 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 135.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 151.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 67.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 117.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 151.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 272.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 270.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.3 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 270.3 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 151.5 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 117.6 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 272.1 |
| MgO (mp-1265) | <1 1 1> | <1 0 -1> | 272.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 202.7 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 270.3 |
| SiC (mp-11714) | <1 1 1> | <1 0 0> | 273.0 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 270.3 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 202.7 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 136.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 67.6 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 135.1 |
| CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 270.3 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 117.6 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 235.1 |
| YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 191.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 202.7 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 117.6 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 202.7 |
| LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 272.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 202.7 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 270.3 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 202.7 |
| Si (mp-149) | <1 1 1> | <0 1 0> | 151.5 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 204.0 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 136.0 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 270.3 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 270.3 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 270.3 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 270.3 |
| MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 166.1 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 270.3 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 202.7 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 135.1 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 204.7 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 202.7 |
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 |
|---|---|---|---|
| Sr2Y2Sn2O7 (mvc-3361) | 0.5839 | 0.268 | 4 |
| Li2MnPO5 (mp-865136) | 0.6462 | 0.077 | 4 |
| Li2VSiO4 (mp-767138) | 0.5767 | 0.088 | 4 |
| Li3FeBO4 (mp-778748) | 0.6583 | 0.069 | 4 |
| Li2VPO5 (mp-780926) | 0.5557 | 0.083 | 4 |
| Cs4PbO4 (mp-542099) | 0.6978 | 0.000 | 3 |
| Rb4PbO4 (mp-771328) | 0.6790 | 0.010 | 3 |
| Na4P2O7 (mp-27579) | 0.6277 | 0.000 | 3 |
| Li6Cr2O7 (mp-770871) | 0.6729 | 0.062 | 3 |
| Na6Ti2O7 (mp-778364) | 0.6986 | 0.004 | 3 |
| Na3Li2Al(SiO4)2 (mp-1020163) | 0.6531 | 0.006 | 5 |
| Li2VPO4F (mp-849509) | 0.6385 | 0.035 | 5 |
| Li2FePO4F (mp-763742) | 0.4241 | 0.030 | 5 |
| Li2CrPO4F (mp-770894) | 0.6451 | 0.007 | 5 |
| Li2MnPO4F (mp-771918) | 0.4809 | 0.030 | 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 F |
Final Energy/Atom-6.6014 eV |
Corrected Energy-513.8757 eV
-513.8757 eV = -475.2984 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 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)