material
Al(PO3)3
ID:
mp-1019377
DOI:
10.17188/1350802
Final Magnetic Moment0.000 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-2.860 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.818 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/c [14] |
Hall-P 2ybc |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 1 0> | 246.4 |
| C (mp-48) | <1 0 0> | <0 1 1> | 212.0 |
| C (mp-48) | <1 0 1> | <0 1 0> | 246.4 |
| C (mp-48) | <1 1 1> | <0 1 0> | 246.4 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 197.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 93.9 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 246.4 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 344.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 344.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 295.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 281.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 136.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 246.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.6 |
| KCl (mp-23193) | <1 1 1> | <1 0 -1> | 136.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 197.1 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 147.8 |
| InAs (mp-20305) | <1 1 1> | <1 0 -1> | 136.3 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 252.6 |
| InP (mp-20351) | <1 1 1> | <0 1 0> | 246.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 246.4 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 93.9 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 93.9 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 295.6 |
| CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 246.4 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 93.9 |
| CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 295.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 344.9 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.9 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 197.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 136.3 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 246.4 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 136.3 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 136.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 246.4 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 246.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 246.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 126.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 246.4 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 344.9 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 344.9 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 93.9 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.6 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 147.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 281.6 |
| MgO (mp-1265) | <1 1 1> | <0 1 0> | 344.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 344.9 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 344.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 197.1 |
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 |
|---|---|---|---|
| CuPO4F (mp-25380) | 0.3889 | 0.153 | 4 |
| NiPO4F (mp-25589) | 0.3891 | 0.206 | 4 |
| VFe(P2O7)2 (mp-767722) | 0.4271 | 0.016 | 4 |
| VCr(P2O7)2 (mp-767779) | 0.4040 | 0.026 | 4 |
| MnV(P2O7)2 (mp-774043) | 0.3297 | 0.020 | 4 |
| As2O5 (mp-555434) | 0.7262 | 0.000 | 2 |
| V5O12 (mp-776915) | 0.5205 | 0.044 | 2 |
| As2O5 (mp-1788) | 0.6810 | 0.000 | 2 |
| Nb2O5 (mp-776896) | 0.5387 | 0.062 | 2 |
| Ni(PO3)3 (mp-850474) | 0.2897 | 0.054 | 3 |
| P3RuO9 (mp-558870) | 0.3160 | 0.000 | 3 |
| SbP2O7 (mp-26342) | 0.3109 | 0.035 | 3 |
| P3RuO9 (mp-29039) | 0.3178 | 0.002 | 3 |
| Cr(PO3)3 (mp-566845) | 0.1997 | 0.000 | 3 |
| MgCr3Se3(SO8)3 (mp-773999) | 0.4376 | 0.000 | 5 |
| MgCr3Se2(SO6)4 (mp-769544) | 0.4394 | 0.005 | 5 |
| VCrP2(O4F)2 (mp-765139) | 0.5397 | 0.042 | 5 |
| MnVP2(O4F)2 (mp-777435) | 0.5486 | 0.008 | 5 |
| VFeP2(O4F)2 (mp-778349) | 0.5193 | 0.032 | 5 |
| CsAlBP2HO9 (mp-542129) | 0.7291 | 0.000 | 6 |
| CsFeBP2HO9 (mp-761395) | 0.7327 | 0.000 | 6 |
| RbAlBP2HO9 (mp-542130) | 0.7289 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.3267 eV |
Corrected Energy-406.2715 eV
-406.2715 eV = -380.9890 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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User remarks:
- new ICSD batch
- MP user submission
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)