material
Cr(PO4)2
ID:
mp-697815
DOI:
10.17188/1285224
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-2.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.189 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + O2 + Cr(PO3)3 |
Band Gap0.486 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 |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 341.8 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 273.5 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.9 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 138.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 205.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 341.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 170.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.9 |
| KCl (mp-23193) | <1 1 1> | <1 0 1> | 138.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 132.5 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 299.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.6 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 170.9 |
| InAs (mp-20305) | <1 1 1> | <1 0 -1> | 132.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.4 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 256.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.4 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.8 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 264.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 138.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 299.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 256.4 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 341.8 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 138.0 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 205.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 256.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 256.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 299.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.4 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 128.2 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 161.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 128.2 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 299.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 299.1 |
| C (mp-66) | <1 0 0> | <0 0 1> | 299.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 341.8 |
| C (mp-66) | <1 1 1> | <1 0 -1> | 132.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 299.1 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 170.9 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 341.8 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 299.1 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 170.9 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 256.4 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 299.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 299.1 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 341.8 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 170.9 |
| PbSe (mp-2201) | <1 1 1> | <1 0 1> | 138.0 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 299.1 |
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 |
|---|---|---|---|
| P3W2O13 (mp-767085) | 0.3924 | 0.055 | 3 |
| Mo2P3O13 (mp-705358) | 0.3751 | 0.027 | 3 |
| Cr2P3O13 (mp-540528) | 0.3425 | 0.092 | 3 |
| Mo2P3O13 (mp-540536) | 0.3170 | 0.009 | 3 |
| Mo2P3O13 (mp-704225) | 0.3861 | 0.000 | 3 |
| LiSb(PO3)4 (mp-759587) | 0.4838 | 0.063 | 4 |
| LiMo2P3O13 (mp-705380) | 0.4797 | 0.054 | 4 |
| LiP3W2O13 (mp-763650) | 0.4779 | 0.101 | 4 |
| NaMo(PO4)2 (mp-622295) | 0.4368 | 0.007 | 4 |
| NaMo2P3O13 (mp-566386) | 0.3924 | 0.000 | 4 |
| V5O12 (mp-776915) | 0.7186 | 0.032 | 2 |
| CsKMo4(P3O13)2 (mp-699557) | 0.4918 | 0.002 | 5 |
| RbLiV(PO4)2 (mp-764302) | 0.5696 | 0.056 | 5 |
| CsVGa(PO5)2 (mp-863295) | 0.5455 | 0.103 | 5 |
| LiBS4(ClO3)4 (mp-555090) | 0.6227 | 0.005 | 5 |
| Na2Al2S3(Cl4O3)2 (mp-648140) | 0.6297 | 0.017 | 5 |
| RbScBP2HO9 (mp-23809) | 0.7265 | 0.000 | 6 |
| CsAlBP2HO9 (mp-542129) | 0.6586 | 0.000 | 6 |
| RbAlBP2HO9 (mp-542130) | 0.6650 | 0.000 | 6 |
| RbGaBP2HO9 (mp-24761) | 0.7279 | 0.000 | 6 |
| CsFeBP2HO9 (mp-761395) | 0.6213 | 0.119 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-6.8442 eV |
Corrected Energy-331.6722 eV
-331.6722 eV = -301.1469 eV (uncorrected energy) - 22.4733 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)