material

PCl3

ID:

mp-23230

DOI:

10.17188/1199350

Warnings: [?]
  1. Volume change > 20.0%

Tags: Phosphorus chloride

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
Unknown
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 ↑ ↓

  • 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)
1047.2 -63.8 -158.8 0 0 0
-63.8 505.2 -152.4 0 0 0
-158.8 -152.4 538.5 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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.39 0.00 0.00
0.00 2.11 0.00
0.00 0.00 2.44
Dielectric Tensor εij (total)
2.80 0.00 0.00
0.00 2.26 0.00
0.00 -0.00 3.22
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.31
Polycrystalline dielectric constant εpoly
(total)
2.76
Refractive Index n
1.52
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
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


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ICSD IDs
  • 32027
  • 27798

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)