material

K2H6Pt

ID:

mp-643279

DOI:

10.17188/1280288


Tags: Potassium hexadeuterioplatinate

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
NM
Formation Energy / Atom
-0.495 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
3.34 g/cm3

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

Decomposes To
Stable
Band Gap
4.170 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

Electronic Structure

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]
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.000 135.0
Ni (mp-23) <1 1 0> <1 1 0> 0.001 191.0
Si (mp-149) <1 0 0> <1 0 0> 0.001 270.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 270.1
GaN (mp-804) <0 0 1> <1 1 1> 0.002 116.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.005 270.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 270.1
Mg (mp-153) <1 1 1> <1 0 0> 0.007 270.1
C (mp-66) <1 1 0> <1 1 0> 0.008 286.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 270.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.011 67.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.011 95.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.011 116.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 67.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.013 95.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.013 116.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.015 135.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.018 270.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.018 286.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.020 286.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 286.4
Ge (mp-32) <1 0 0> <1 0 0> 0.024 67.5
Ge (mp-32) <1 1 0> <1 1 0> 0.024 95.5
Mg (mp-153) <1 0 0> <1 1 0> 0.026 286.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.029 286.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.039 67.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.039 95.5
GaN (mp-804) <1 1 1> <1 0 0> 0.040 270.1
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.041 286.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 135.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.046 191.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.049 67.5
AlN (mp-661) <1 0 1> <1 1 0> 0.049 286.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.049 95.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.051 191.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.056 286.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.060 135.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.061 191.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.074 202.5
CdS (mp-672) <1 0 0> <1 1 0> 0.079 286.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.080 202.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.082 95.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.084 270.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.093 135.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.093 135.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.098 270.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.101 270.1
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.105 286.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.109 191.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.113 67.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 10 10 0 0 0
10 28 10 0 0 0
10 10 28 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
45.3 -12.3 -12.3 0 0 0
-12.3 45.3 -12.3 0 0 0
-12.3 -12.3 45.3 0 0 0
0 0 0 111.9 0 0
0 0 0 0 111.9 0
0 0 0 0 0 111.9
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.74 0.00 -0.00
0.00 2.74 -0.00
-0.00 -0.00 2.74
Dielectric Tensor εij (total)
5.94 0.00 -0.00
0.00 5.94 -0.00
-0.00 -0.00 5.94
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.74
Polycrystalline dielectric constant εpoly
(total)
5.94
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2GeF6 (mp-8217) 0.0131 0.000 3
Cs2CoF6 (mp-610706) 0.0118 0.000 3
Cs2MnF6 (mp-557912) 0.0087 0.000 3
Cs2MnF6 (mp-614109) 0.0085 0.000 3
Rb2SiF6 (mp-10492) 0.0193 0.000 3
Cs4TlSbCl12 (mp-650007) 0.5906 0.000 4
Cs2TlSiH6 (mp-989560) 0.6927 0.015 4
Cs4BiSbCl12 (mp-23583) 0.6270 0.000 4
LiMgH6Ir (mp-866640) 0.5898 0.000 4
Rb19O3 (mp-779582) 0.6752 0.043 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv H Pt
Final Energy/Atom
-3.5766 eV
Corrected Energy
-32.1895 eV
Uncorrected energy = -32.1895 eV Corrected energy = -32.1895 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78389
Submitted by
User remarks:
  • Potassium hexadeuterioplatinate

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)