material

PCl3

ID:

mp-23230

DOI:

10.17188/1199350

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Phosphorus chloride High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.144 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
1.54 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.034 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.001 111.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.002 262.9
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.002 215.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.002 58.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.003 293.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.003 58.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.004 175.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.004 175.9
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.004 215.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.004 271.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.004 65.7
C (mp-66) <1 1 0> <0 1 0> 0.004 328.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.005 234.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.005 175.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.005 111.9
C (mp-48) <0 0 1> <1 0 1> 0.005 215.7
BN (mp-984) <0 0 1> <0 0 1> 0.005 293.1
GaSe (mp-1943) <1 1 0> <0 0 1> 0.005 117.3
Mg (mp-153) <1 0 1> <0 1 1> 0.005 264.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.006 262.9
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.006 215.7
GaN (mp-804) <1 0 1> <0 1 1> 0.006 264.2
Ni (mp-23) <1 1 0> <1 1 0> 0.006 223.8
PbSe (mp-2201) <1 1 1> <1 0 0> 0.006 271.6
GaSb (mp-1156) <1 1 1> <1 0 0> 0.006 271.6
BN (mp-984) <1 0 1> <0 1 0> 0.006 262.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.006 271.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.007 117.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.007 234.5
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.007 328.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.007 223.8
Cu (mp-30) <1 1 1> <1 0 0> 0.007 90.5
Ni (mp-23) <1 0 0> <0 1 0> 0.007 197.2
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.007 197.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.007 271.6
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.007 262.9
Au (mp-81) <1 0 0> <0 1 0> 0.008 262.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.008 271.6
CdTe (mp-406) <1 0 0> <0 1 1> 0.008 88.1
InSb (mp-20012) <1 0 0> <0 1 1> 0.008 88.1
InAs (mp-20305) <1 1 1> <1 0 0> 0.008 271.6
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.008 328.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.009 88.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.009 58.6
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.009 271.6
Au (mp-81) <1 1 0> <1 1 0> 0.009 223.8
Ag (mp-124) <1 1 0> <1 1 0> 0.009 223.8
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.009 88.1
Cu (mp-30) <1 1 0> <1 1 0> 0.009 111.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.009 293.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 0 0 0
0 2 1 0 0 0
0 1 2 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1047.7 -63.8 -158.7 0 0 0
-63.8 505 -152.4 0 0 0
-158.7 -152.4 538.7 0 0 0
0 0 0 1794.1 0 0
0 0 0 0 3888.9 0
0 0 0 0 0 2422.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SeOF2 (mp-27367) 0.5264 0.000 3
PHF2 (mp-24064) 0.4142 0.116 3
BrO2F (mp-36262) 0.5804 0.000 3
SOF2 (mp-28257) 0.4141 0.000 3
SCl2O (mp-28406) 0.5771 0.000 3
CsSO2F (mp-6368) 0.6855 0.000 4
BaHClO (mp-24565) 0.7289 0.000 4
AsCl3 (mp-23280) 0.3473 0.000 2
AsBr3 (mp-23317) 0.3358 0.000 2
PBr3 (mp-27257) 0.2239 0.000 2
H3N (mp-643432) 0.4421 0.017 2
SbBr3 (mp-570005) 0.3903 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: P Cl
Final Energy/Atom
-3.4362 eV
Corrected Energy
-54.9785 eV
-54.9785 eV = -54.9785 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27798
  • 32027
Submitted by
User remarks:
  • Phosphorus chloride
  • High pressure experimental phase

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)