material

PtCl2

ID:

mp-567484

DOI:

10.17188/1273894

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

Tags: Platinum 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
Non-magnetic
Formation Energy / Atom
-0.722 eV

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

Energy Above Hull / Atom
0.045 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
5.13 g/cm3

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

Decomposes To
PtCl2
Band Gap
1.136 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
Pnnm [58]
Hall
-P 2 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]
C (mp-48) <1 1 0> <1 0 0> -0.009 99.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> -0.007 249.6
Fe3O4 (mp-19306) <1 1 0> <1 0 1> -0.007 104.3
MgO (mp-1265) <1 1 0> <1 0 1> -0.007 52.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> -0.006 249.6
Al (mp-134) <1 1 0> <1 0 1> -0.005 208.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> -0.005 249.6
Mg (mp-153) <1 0 1> <1 0 1> -0.001 260.8
CsI (mp-614603) <1 0 0> <1 0 0> -0.000 249.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.000 149.8
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.000 151.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.000 156.5
NaCl (mp-22862) <1 1 0> <0 1 0> 0.000 275.1
CdSe (mp-2691) <1 1 1> <1 0 0> 0.000 199.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.000 166.4
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.000 199.7
InAs (mp-20305) <1 1 1> <1 0 0> 0.001 199.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.001 208.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.001 199.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 199.7
BN (mp-984) <1 1 0> <1 0 0> 0.001 99.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.001 272.4
C (mp-66) <1 0 0> <0 0 1> 0.001 166.4
PbSe (mp-2201) <1 1 1> <1 0 0> 0.001 199.7
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.002 210.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.002 313.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 302.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 348.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.002 151.3
C (mp-48) <0 0 1> <0 0 1> 0.002 75.7
GaAs (mp-2534) <1 0 0> <0 1 0> 0.002 196.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.003 199.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.003 130.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 75.7
C (mp-48) <1 0 0> <0 0 1> 0.004 211.8
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.004 294.8
GaN (mp-804) <1 0 1> <1 0 1> 0.004 156.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 75.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.005 156.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.005 63.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.005 332.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.006 190.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.006 190.6
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.007 208.7
TiO2 (mp-390) <1 1 0> <0 0 1> 0.007 257.2
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.007 121.1
Ge (mp-32) <1 0 0> <0 1 0> 0.007 196.5
Cu (mp-30) <1 1 1> <1 0 0> 0.008 199.7
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.008 272.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.008 249.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
0 2 2 0 0 0
2 3 2 0 0 0
2 2 104 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)
-595.6 533.6 1.4 0 0 0
533.6 -88.5 -7.5 0 0 0
1.4 -7.5 9.7 0 0 0
0 0 0 1235 0 0
0 0 0 0 2735 0
0 0 0 0 0 2184.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
31.22
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Pt Cl
Final Energy/Atom
-3.5762 eV
Corrected Energy
-21.4571 eV
-21.4571 eV = -21.4571 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44512

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)