material

K2H6Pt

ID:

mp-643279

DOI:

10.17188/1280288


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
-0.497 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
3.998 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 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.7496 0.000 4
Tl2SiF6 (mp-5033) 0.0870 0.000 3
Rb2SiF6 (mp-10492) 0.0561 0.000 3
Cs2GeF6 (mp-8217) 0.0393 0.000 3
Cs2CoF6 (mp-610706) 0.0317 0.000 3
Cs2MnF6 (mp-557912) 0.0229 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 H Pt
Final Energy/Atom
-3.5753 eV
Corrected Energy
-32.1781 eV
-32.1781 eV = -32.1781 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)