material

PtCl2

ID:

mp-567484

DOI:

10.17188/1273894

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

Tags: High pressure experimental phase 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
-0.721 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 ↑ ↓

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]
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)
-595.7 533.5 1.4 0 0 0
533.5 -88.3 -7.5 0 0 0
1.4 -7.5 9.7 0 0 0
0 0 0 1235 0 0
0 0 0 0 2735.1 0
0 0 0 0 0 2184.4
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
31.23
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu2OF2 (mp-754084) 0.7326 0.030 3
Cr2OF2 (mp-766796) 0.7161 0.078 3
Cr2OF2 (mp-764221) 0.6397 0.081 3
Cu2OF2 (mp-759897) 0.6197 0.038 3
CuO2 (mp-614565) 0.4138 0.288 2
PtCl2 (mp-23290) 0.3904 0.000 2
PdCl2 (mp-569008) 0.1824 0.029 2
PdCl2 (mp-1018888) 0.3207 0.029 2
NiO2 (mp-634706) 0.3564 0.523 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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum chloride

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)