material
Sr3Cu3(PO4)4
ID:
mp-560776
DOI:
10.17188/1271654
Final Magnetic Moment6.000 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-2.639 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCuP2O7 + CuO + Sr2P2O7 |
Band Gap0.294 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 |
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.
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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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 261.9 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 93.5 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 187.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 275.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.8 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 187.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.9 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 261.9 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 275.8 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 261.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 261.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 87.3 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 87.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.8 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 261.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.8 |
| C (mp-66) | <1 1 0> | <0 0 1> | 91.9 |
| C (mp-66) | <1 1 1> | <1 0 0> | 87.3 |
| C (mp-66) | <1 0 0> | <1 0 1> | 153.0 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 261.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 174.6 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 261.9 |
| PbS (mp-21276) | <1 1 1> | <1 0 0> | 261.9 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 261.9 |
| PbSe (mp-2201) | <1 1 1> | <1 0 0> | 261.9 |
| SiC (mp-11714) | <1 1 0> | <1 0 -1> | 280.6 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 87.3 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 261.9 |
| CdSe (mp-2691) | <1 1 1> | <1 0 0> | 261.9 |
| C (mp-48) | <1 0 0> | <1 0 1> | 153.0 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 87.3 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 87.3 |
| ZnO (mp-2133) | <0 0 1> | <1 0 0> | 261.9 |
| SiC (mp-8062) | <1 1 0> | <0 0 1> | 275.8 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 91.9 |
| Cu (mp-30) | <1 0 0> | <1 0 0> | 261.9 |
| TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 187.0 |
| GaSb (mp-1156) | <1 1 0> | <1 0 0> | 261.9 |
| GaSb (mp-1156) | <1 1 1> | <1 0 0> | 261.9 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 91.9 |
| ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 261.9 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 275.8 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 261.9 |
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 |
|---|---|---|---|
| Ca3Cu3(PO4)4 (mvc-16438) | 0.5085 | 0.002 | 4 |
| CaCo2(PO4)2 (mvc-10037) | 0.5260 | 0.012 | 4 |
| CaNi2(PO4)2 (mvc-10047) | 0.3031 | 0.026 | 4 |
| Sr3Cu3(PO4)4 (mp-561012) | 0.3606 | 0.014 | 4 |
| Ca3Cu3(PO4)4 (mp-6118) | 0.5119 | 0.000 | 4 |
| AgPO4 (mvc-9679) | 0.7107 | 0.039 | 3 |
| Cr3(AsO4)4 (mvc-6525) | 0.6988 | 0.237 | 3 |
| Mn9(PO4)8 (mp-704227) | 0.7383 | 0.042 | 3 |
| KNaCu3S3O13 (mp-554726) | 0.7478 | 0.000 | 5 |
| Mn2Cu5P4(HO9)2 (mp-745163) | 0.7102 | 0.018 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cu_pv P O |
Final Energy/Atom-6.7426 eV |
Corrected Energy-373.0894 eV
-373.0894 eV = -350.6161 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 50606
Submitted by
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)