material

K2PtBr4

ID:

mp-27243

DOI:

10.17188/1201443


Tags: Potassium tetrabromoplatinate(II) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.002 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
-1.142 eV

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

Energy Above Hull / Atom
0.006 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
3.91 g/cm3

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

Decomposes To
K2PtBr6 + KBr + Pt
Band Gap
1.468 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 224.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 281.1
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.003 327.5
Au (mp-81) <1 0 0> <0 0 1> 0.005 224.9
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.006 262.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.008 220.9
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.008 332.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.008 281.1
BN (mp-984) <0 0 1> <1 0 1> 0.008 65.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.009 56.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.012 196.5
AlN (mp-661) <1 0 0> <1 0 0> 0.013 235.3
InP (mp-20351) <1 0 0> <0 0 1> 0.014 281.1
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.015 262.0
LiF (mp-1138) <1 1 1> <1 0 1> 0.015 262.0
Ni (mp-23) <1 1 0> <1 0 1> 0.015 262.0
Mg (mp-153) <1 0 0> <0 0 1> 0.017 168.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.018 224.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.018 302.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.018 112.4
Cu (mp-30) <1 0 0> <0 0 1> 0.019 224.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.019 268.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.020 302.5
C (mp-66) <1 0 0> <1 1 0> 0.022 190.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.024 196.5
GaN (mp-804) <1 0 0> <0 0 1> 0.024 168.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.025 220.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 220.9
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.026 262.0
Al (mp-134) <1 0 0> <0 0 1> 0.026 281.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.027 302.5
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.030 237.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.031 285.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.031 332.7
C (mp-66) <1 1 0> <1 0 0> 0.031 268.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.032 201.6
GaN (mp-804) <0 0 1> <1 1 0> 0.033 332.7
Ni (mp-23) <1 0 0> <0 0 1> 0.033 112.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.033 302.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.034 235.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.036 332.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.038 302.5
GaN (mp-804) <1 1 0> <1 1 0> 0.043 237.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.044 281.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.044 285.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.045 220.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.045 285.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.046 134.4
GaN (mp-804) <1 1 1> <1 0 0> 0.047 302.5
C (mp-66) <1 1 1> <1 1 0> 0.048 285.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 6 6 0 0 0
6 23 3 0 0 0
6 3 23 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
54.5 -12.7 -12.7 0 0 0
-12.7 47.3 -2.6 0 0 0
-12.7 -2.6 47.3 0 0 0
0 0 0 239.8 0 0
0 0 0 0 230.6 0
0 0 0 0 0 230.6
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
0.66
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PdCl4 (mp-22956) 0.1093 0.000 3
K2PtCl4 (mp-22934) 0.0461 0.000 3
K2PdBr4 (mp-27138) 0.0631 0.000 3
Tl2PdCl4 (mp-29889) 0.1940 0.000 3
Rb2PdCl4 (mp-1025201) 0.2803 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
-3.2538 eV
Corrected Energy
-22.7767 eV
-22.7767 eV = -22.7767 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 6063
Submitted by
User remarks:
  • Potassium tetrabromoplatinate(II)
  • High pressure experimental phase

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)