material

Tl2PtCl6

ID:

mp-27834

DOI:

10.17188/1202007


Tags: Dithallium hexachloroplatinate

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
-1.174 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
5.25 g/cm3

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

Decomposes To
Stable
Band Gap
1.737 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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-66) <1 0 0> <1 0 0> 0.000 102.2
C (mp-66) <1 1 0> <1 1 0> 0.000 144.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 204.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 177.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.058 102.2
Ge (mp-32) <1 1 0> <1 1 0> 0.074 144.5
Ge (mp-32) <1 1 1> <1 1 1> 0.076 177.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.133 204.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.163 102.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.171 144.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.174 177.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 8 8 0 0 0
8 17 8 0 0 0
8 8 17 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
88.7 -29.6 -29.6 0 0 0
-29.6 88.7 -29.6 0 0 0
-29.6 -29.6 88.7 0 0 0
0 0 0 148.7 0 0
0 0 0 0 148.7 0
0 0 0 0 0 148.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pt Tl_d Cl
Final Energy/Atom
-3.2089 eV
Corrected Energy
-28.8804 eV
-28.8804 eV = -28.8804 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.13 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.16 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.98 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.01 eV
derivative discontinuity
functional
GLLB-SC
0.85 eV

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ICSD IDs
  • 26710

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)