material
Sr3Cu3(PO4)4
ID:
mp-560776
DOI:
10.17188/1271654
Final Magnetic Moment0.985 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.639 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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 ToCu3(PO4)2 + Sr2Cu(PO4)2 |
Band Gap0.391 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 |
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%)
X-Ray Absorption Spectra
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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] |
|---|---|---|---|
| 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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cu_pv P O |
Final Energy/Atom-6.7525 eV |
Corrected Energy-373.1123 eV
Uncorrected energy = -351.1283 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -373.1123 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 50606
Submitted by
User remarks:
- Tristrontium tricopper phosphate(V)
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)