material
CrCu(PO4)2
ID:
mp-868653
DOI:
10.17188/1312543
Final Magnetic Moment5.100 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-2.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + Cr(PO3)3 + CrPO4 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
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%)
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 204.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 204.6 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 146.4 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 202.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 204.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 233.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 321.5 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 292.7 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 243.9 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 76.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 204.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 192.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 256.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 320.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 233.9 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 320.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 341.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 204.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 67.4 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 59.0 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 243.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.3 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 306.1 |
| TePb (mp-19717) | <1 1 0> | <1 1 1> | 249.6 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 341.5 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 146.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 263.1 |
| GaSe (mp-1943) | <1 1 1> | <0 1 0> | 243.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 87.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 204.6 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 166.4 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.8 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 227.5 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 292.7 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 341.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 306.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 341.5 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 292.7 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 146.2 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 128.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 175.4 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 284.4 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 192.5 |
| C (mp-66) | <1 0 0> | <0 0 1> | 204.6 |
| C (mp-66) | <1 1 0> | <0 0 1> | 87.7 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 227.5 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 320.9 |
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 |
|---|---|---|---|
| CuSn(PO4)2 (mp-758849) | 0.1322 | 0.044 | 4 |
| CrCu3(PO4)4 (mp-772002) | 0.2318 | 0.048 | 4 |
| NbCu3(PO4)4 (mp-772046) | 0.3694 | 0.056 | 4 |
| FeCu(PO4)2 (mp-775167) | 0.2802 | 0.037 | 4 |
| FeCu3(PO4)4 (mp-775297) | 0.3375 | 0.025 | 4 |
| MnAsO4 (mp-543097) | 0.5494 | 0.033 | 3 |
| CuPO4 (mp-504265) | 0.6836 | 0.000 | 3 |
| MnPO4 (mp-540007) | 0.6323 | 0.003 | 3 |
| NiAsO4 (mp-635257) | 0.6702 | 0.146 | 3 |
| Cu3(P2O7)2 (mp-673105) | 0.5793 | 0.005 | 3 |
| MnFeCo(PO4)3 (mp-763446) | 0.6068 | 0.026 | 5 |
| MnFeCo(PO4)3 (mp-763496) | 0.5659 | 0.026 | 5 |
| MnFeCo(PO4)3 (mp-764415) | 0.5557 | 0.029 | 5 |
| MnFeCo(PO4)3 (mp-764392) | 0.5621 | 0.028 | 5 |
| MnFeCo(PO4)3 (mp-764410) | 0.5918 | 0.026 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Cu_pv P O |
Final Energy/Atom-6.9110 eV |
Corrected Energy-181.1262 eV
-181.1262 eV = -165.8636 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)