material
PHOF2
ID:
mp-698060
DOI:
10.17188/1285280
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-2.201 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPHF4 + P + PH3O4 + PF5 |
Band Gap7.003 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 1> | <1 0 0> | 289.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 351.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 312.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 131.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 117.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 351.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 156.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 195.0 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 194.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 273.1 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 267.9 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 131.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 273.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 208.3 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 267.9 |
| Te2W (mp-22693) | <1 0 1> | <1 0 1> | 104.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 234.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 195.0 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 97.5 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 117.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 156.0 |
| Te2W (mp-22693) | <0 1 1> | <0 1 1> | 292.4 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.0 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 289.7 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 208.3 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 273.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 351.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 273.1 |
| GaSe (mp-1943) | <1 0 0> | <0 1 0> | 267.9 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 131.5 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 312.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 104.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 96.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 351.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 273.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 351.1 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 273.1 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 273.1 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 273.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 273.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 273.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 312.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 96.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 351.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 273.1 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 312.1 |
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 |
|---|---|---|---|
| Cs2Li2TiO4 (mp-8294) | 0.6070 | 0.000 | 4 |
| Rb2Li2GeO4 (mp-8450) | 0.5829 | 0.000 | 4 |
| Cs2Li2GeO4 (mp-8313) | 0.6399 | 0.000 | 4 |
| Na2BeSiO4 (mp-560829) | 0.6356 | 0.106 | 4 |
| K2P2O5F2 (mp-558480) | 0.6408 | 0.000 | 4 |
| Re2O7 (mvc-7040) | 0.6352 | 0.044 | 2 |
| SeO3 (mp-27519) | 0.6762 | 0.019 | 2 |
| Hg2SeO4 (mp-7462) | 0.6094 | 0.016 | 3 |
| Hg2SO4 (mp-7461) | 0.6748 | 0.000 | 3 |
| SiH3F (mp-28289) | 0.5694 | 0.017 | 3 |
| BaSiO3 (mp-7339) | 0.6250 | 0.022 | 3 |
| PCl3O (mp-753611) | 0.6197 | 0.004 | 3 |
| SiBHC3NCl2 (mp-698440) | 0.6373 | 0.910 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: P H O F |
Final Energy/Atom-5.3444 eV |
Corrected Energy-219.3949 eV
-219.3949 eV = -213.7766 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 63002
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)