material

K2PtBr4

ID:

mp-27243

DOI:

10.17188/1201443


Tags: Potassium tetrabromoplatinate(II)

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-1.137 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
1.747 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

Electronic Structure

Topological data for ICSD ID 6063 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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 22 2 0 0 0
6 2 22 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)
54.4 -12.9 -12.9 0 0 0
-12.9 48.1 -1.7 0 0 0
-12.9 -1.7 48.1 0 0 0
0 0 0 238.1 0 0
0 0 0 0 230.6 0
0 0 0 0 0 230.6
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.00 0.00 0.00
0.00 4.07 0.00
0.00 0.00 4.07
Dielectric Tensor εij (total)
3.00 0.00 0.00
0.00 22.08 0.00
0.00 0.00 22.08
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.71
Polycrystalline dielectric constant εpoly
(total)
15.72
Refractive Index n
1.93
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtCl4 (mp-22934) 0.0320 0.000 3
Tl2PdCl4 (mp-29889) 0.1121 0.000 3
K2PdBr4 (mp-27138) 0.0533 0.000 3
Rb2PdCl4 (mp-1025201) 0.1962 0.000 3
K2PdCl4 (mp-22956) 0.0745 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 Pt Br
Final Energy/Atom
-3.2567 eV
Corrected Energy
-22.7972 eV
-22.7972 eV = -22.7972 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)

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)