material
PCl5
ID:
mp-569410
DOI:
10.17188/1275084
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-1.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPCl5 |
Band Gap1.646 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/m [12] |
Hall-C 2y |
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.
Apply Gaussian smoothing:
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 1 0> | <1 0 0> | 240.5 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 236.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 111.2 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 240.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 240.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.5 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 132.7 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.3 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.5 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 265.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.3 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 240.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 132.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.5 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 160.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 240.5 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 240.5 |
| PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 111.2 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 132.7 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 240.5 |
| SiC (mp-11714) | <1 0 1> | <1 0 -1> | 222.5 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 265.3 |
| MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 265.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 240.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 222.5 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 160.4 |
| C (mp-66) | <1 1 0> | <1 0 0> | 160.4 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 162.3 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 222.5 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 160.4 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 132.7 |
| WS2 (mp-224) | <1 0 0> | <0 1 1> | 177.7 |
| WS2 (mp-224) | <1 0 1> | <0 1 0> | 236.4 |
| C (mp-48) | <1 1 0> | <0 0 1> | 132.7 |
| WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 265.3 |
| WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 265.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 240.5 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 132.7 |
| CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 265.3 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.5 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 240.5 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 240.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2AlVO5 (mvc-5113) | 0.7428 | 0.002 | 4 |
| Ca2AlCrO5 (mvc-5182) | 0.7283 | 0.019 | 4 |
| Ca2GaFeO5 (mvc-16585) | 0.7433 | 0.000 | 4 |
| Sr8Si2PtO14 (mp-561245) | 0.6329 | 0.001 | 4 |
| MoPCl8O (mp-652001) | 0.7085 | 0.041 | 4 |
| TePCl9 (mp-644827) | 0.6885 | 0.000 | 3 |
| UPCl10 (mp-540927) | 0.6454 | 0.000 | 3 |
| TaPCl10 (mp-27788) | 0.6488 | 0.000 | 3 |
| NbPCl10 (mp-27787) | 0.6768 | 0.000 | 3 |
| Na2Fe2O5 (mp-764855) | 0.7363 | 0.110 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: P Cl |
Final Energy/Atom-3.0073 eV |
Corrected Energy-54.1321 eV
-54.1321 eV = -54.1321 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 76731
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)