material

Cs2H6Pt

ID:

mp-643243

DOI:

10.17188/1280272


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
-0.488 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
4.16 g/cm3

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

Decomposes To
Stable
Band Gap
3.909 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%)

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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 142.5
C (mp-48) <0 0 1> <1 1 1> 0.000 142.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 164.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 164.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 116.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 82.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.004 116.3
Al (mp-134) <1 0 0> <1 0 0> 0.006 82.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 232.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 164.5
Ge (mp-32) <1 0 0> <1 0 0> 0.008 164.5
C (mp-66) <1 0 0> <1 0 0> 0.008 164.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.010 246.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.013 82.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.016 82.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.020 164.5
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.048 246.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.065 246.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.068 246.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.073 116.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.076 82.3
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.082 232.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.085 116.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.087 232.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.089 164.5
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.091 116.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.092 232.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.127 164.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.136 116.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.138 82.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.145 164.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.208 232.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.246 232.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 8 8 0 -0 0
8 19 8 0 0 -0
8 8 19 -0 0 0
0 0 -0 5 0 0
-0 0 0 0 5 0
0 -0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
68.6 -19.6 -19.6 0 0 0
-19.6 68.6 -19.6 0 0 0
-19.6 -19.6 68.6 0 0 0
0 0 0 201.6 0 0
0 0 0 0 201.6 0
0 0 0 0 0 201.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.7112 0.000 4
Rb2H6Pt (mp-643101) 0.2921 0.000 3
Tl2SiF6 (mp-5033) 0.4952 0.000 3
Gd2MnGa6 (mp-636619) 0.5092 0.019 3
Rb2SiF6 (mp-10492) 0.5259 0.000 3
Cs2SiF6 (mp-4047) 0.2214 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: Cs_sv H Pt
Final Energy/Atom
-3.5117 eV
Corrected Energy
-31.6049 eV
-31.6049 eV = -31.6049 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)