material
CaCo2(PO4)2
ID:
mvc-10037
DOI:
10.17188/1317650
Final Magnetic Moment24.000 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-2.564 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + Ca3(PO4)2 |
Band Gap2.615 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 MauguinC2/c [15] |
Hall-C 2yc |
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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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 0 1> | 174.4 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 253.7 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 261.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 169.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 253.7 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 261.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 261.6 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 261.6 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 87.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 261.6 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 169.1 |
| Ni (mp-23) | <1 0 0> | <1 0 1> | 147.8 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 87.2 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 84.6 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 261.6 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 253.7 |
| CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 262.7 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 261.6 |
| C (mp-48) | <0 0 1> | <1 0 0> | 84.6 |
| WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 253.7 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 87.2 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 84.6 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 253.7 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 84.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 84.6 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 261.6 |
| C (mp-66) | <1 0 0> | <1 0 0> | 253.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 253.7 |
| C (mp-66) | <1 1 1> | <0 0 1> | 87.2 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 169.1 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 261.6 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 261.6 |
| PbS (mp-21276) | <1 1 1> | <1 0 0> | 253.7 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 261.6 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 261.6 |
| Cu (mp-30) | <1 1 0> | <1 0 1> | 147.8 |
| Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 147.8 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 261.6 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 261.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| MnPO4 (mp-689981) | 0.6966 | 0.090 | 3 |
| Na3Mo2N5 (mp-1029845) | 0.6992 | 0.000 | 3 |
| Na3W2N5 (mp-1029565) | 0.7051 | 0.000 | 3 |
| Na15Mo7N19 (mp-1029862) | 0.7149 | 0.000 | 3 |
| Cd3(AsO4)2 (mp-13602) | 0.7261 | 0.000 | 3 |
| Li2Cr5(PO4)4 (mp-697796) | 0.5521 | 0.038 | 4 |
| CaNi2(PO4)2 (mvc-10047) | 0.2491 | 0.011 | 4 |
| CaFe2(PO4)2 (mvc-10081) | 0.2580 | 0.008 | 4 |
| CaTi2(PO4)2 (mvc-9427) | 0.3868 | 0.308 | 4 |
| CaMn2(PO4)2 (mvc-9965) | 0.2566 | 0.012 | 4 |
| Mn2FeAg2(PO4)3 (mp-743198) | 0.7231 | 0.958 | 5 |
| Na4CaFe4(PO4)6 (mp-694917) | 0.7250 | 0.841 | 5 |
| Na2Li2V3P2O13 (mp-853239) | 0.6796 | 0.064 | 5 |
| Mn2Cu5P4(HO9)2 (mp-745163) | 0.6266 | 0.018 | 5 |
| Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7401 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co P O |
Final Energy/Atom-6.9616 eV |
Corrected Energy-399.4684 eV
-399.4684 eV = -362.0031 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 14.9920 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)