material
Bi(PO3)4
ID:
mp-504324
DOI:
10.17188/1261672
Final Magnetic Moment-0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + Bi(PO3)3 + O2 |
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 [4] |
HallP 2yb |
Point Group2 |
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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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> | <1 0 1> | 284.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 206.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 284.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 137.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.9 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 284.9 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 284.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 176.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 95.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 206.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 275.7 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 293.8 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 257.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 206.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 293.8 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 284.9 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 293.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 251.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 313.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 313.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.3 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 313.8 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 271.7 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 176.3 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 181.2 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 271.7 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 293.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 137.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 313.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 284.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 188.3 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 206.8 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 257.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 271.7 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 235.1 |
| TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 206.8 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 275.7 |
| C (mp-66) | <1 0 0> | <0 1 0> | 293.8 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 313.8 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 293.8 |
| Mg (mp-153) | <1 1 0> | <1 0 1> | 284.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 313.8 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 188.3 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 313.8 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 188.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 284.9 |
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 |
|---|---|---|---|
| CeP5O14 (mp-647391) | 0.3083 | 0.000 | 3 |
| Bi(PO3)4 (mp-26574) | 0.2745 | 0.030 | 3 |
| PrP5O14 (mp-14817) | 0.3109 | 0.000 | 3 |
| Sb(PO3)4 (mp-26150) | 0.2954 | 0.053 | 3 |
| Ce(PO3)4 (mp-1019593) | 0.3075 | 0.000 | 3 |
| KNd(PO3)4 (mp-6433) | 0.3032 | 0.000 | 4 |
| KGd(PO3)4 (mp-554526) | 0.2758 | 0.002 | 4 |
| KLa(PO3)4 (mp-540962) | 0.2737 | 0.000 | 4 |
| KEu(PO3)4 (mp-560292) | 0.2880 | 0.000 | 4 |
| KTb(PO3)4 (mp-16773) | 0.3082 | 0.000 | 4 |
| GdP4H4NO12 (mp-560412) | 0.6229 | 0.005 | 5 |
| RbPrP3HO10 (mp-601292) | 0.5147 | 0.021 | 5 |
| CsBaLiP2O7 (mp-1019708) | 0.7263 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O P |
Final Energy/Atom-6.8873 eV |
Corrected Energy-251.0231 eV
-251.0231 eV = -234.1681 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)