material

K2PtBr6

ID:

mp-27691

DOI:

10.17188/1201892


Tags: High pressure experimental phase Dipotassium hexabromoplatinate

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
-0.999 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
4.23 g/cm3

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

Decomposes To
Stable
Band Gap
1.169 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 193.6
Cu (mp-30) <1 0 0> <1 0 0> 0.003 223.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.004 111.7
Ag (mp-124) <1 0 0> <1 0 0> 0.006 223.5
Ni (mp-23) <1 0 0> <1 0 0> 0.009 111.7
Ni (mp-23) <1 1 0> <1 1 0> 0.010 158.0
Ni (mp-23) <1 1 1> <1 1 1> 0.010 193.6
Au (mp-81) <1 0 0> <1 0 0> 0.017 223.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.022 111.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.023 111.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.026 158.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.029 223.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.034 223.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.035 223.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.036 111.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.038 158.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.038 193.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.051 111.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.051 111.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.055 158.0
TiO2 (mp-390) <1 0 1> <1 1 0> 0.056 158.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.071 111.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.078 223.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.082 158.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.083 193.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.087 223.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.089 158.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.091 193.6
AlN (mp-661) <1 1 1> <1 0 0> 0.091 111.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.096 111.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.112 158.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.306 111.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.320 158.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.325 193.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 7 7 0 0 0
7 16 7 0 0 0
7 7 16 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)
85.5 -26.1 -26.1 0 0 0
-26.1 85.5 -26.1 0 0 0
-26.1 -26.1 85.5 0 0 0
0 0 0 150.9 0 0
0 0 0 0 150.9 0
0 0 0 0 0 150.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.4875 0.000 4
Tb4Ga6FeGe6 (mp-630372) 0.7180 0.033 4
Rb2WBr6 (mp-29481) 0.0000 0.000 3
Cs2SnBr6 (mp-641923) 0.0056 0.000 3
Cs2PbCl6 (mp-23425) 0.0125 0.000 3
Tl2WCl6 (mp-29556) 0.0019 0.000 3
Cs2TeCl6 (mp-23465) 0.0083 0.000 3
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: K_sv Br Pt
Final Energy/Atom
-3.0042 eV
Corrected Energy
-27.0376 eV
-27.0376 eV = -27.0376 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23771
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium hexabromoplatinate

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)