material

Cs2Pt

ID:

mp-13548

DOI:

10.17188/1189654

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Dicaesium platinide

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
0.017 eV

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

Energy Above Hull / Atom
0.017 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
6.32 g/cm3

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

Decomposes To
Cs + Pt
Band Gap
1.677 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 88.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 206.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 88.1
Si (mp-149) <1 1 1> <0 0 1> 0.003 206.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 206.5
C (mp-66) <1 1 1> <1 1 1> 0.004 88.1
C (mp-66) <1 1 0> <1 0 0> 0.004 143.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 206.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.005 249.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.011 206.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.013 264.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.014 143.8
GaN (mp-804) <1 0 0> <1 0 0> 0.014 335.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.016 324.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.018 95.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.019 88.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.019 166.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.022 206.5
BN (mp-984) <1 1 1> <1 0 0> 0.022 239.7
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.026 281.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.030 335.6
AlN (mp-661) <1 0 0> <1 1 0> 0.033 249.1
InP (mp-20351) <1 0 0> <0 0 1> 0.033 177.0
Al (mp-134) <1 0 0> <0 0 1> 0.033 147.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.034 287.7
BN (mp-984) <0 0 1> <0 0 1> 0.035 88.5
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.040 143.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.041 281.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.041 95.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.042 239.7
GaN (mp-804) <0 0 1> <0 0 1> 0.043 118.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.044 95.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.044 88.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.045 147.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.046 47.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.050 239.7
Cu (mp-30) <1 0 0> <0 0 1> 0.050 206.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.052 236.0
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.055 337.7
Ni (mp-23) <1 0 0> <0 0 1> 0.055 147.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.056 335.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.056 143.8
Ge (mp-32) <1 0 0> <0 0 1> 0.058 236.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.059 287.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.061 166.1
Ag (mp-124) <1 1 0> <1 0 0> 0.063 47.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.065 281.5
AlN (mp-661) <0 0 1> <1 0 0> 0.068 239.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.069 287.7
Ag (mp-124) <1 1 1> <0 0 1> 0.069 29.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 18 7 0 0 0
18 22 7 0 0 0
7 7 12 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
138.4 -107.6 -18 0 0 0
-107.6 138.4 -18 0 0 0
-18 -18 105.3 0 0 0
0 0 0 112.3 0 0
0 0 0 0 112.3 0
0 0 0 0 0 492
Shear Modulus GV
6 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
3.20
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHgPb (mp-20879) 0.3177 0.099 3
YbHgPb (mp-571493) 0.1746 0.098 3
SmTlCd (mp-1019255) 0.3473 0.008 3
CeTlCd (mp-1018668) 0.1033 0.017 3
CeInCu (mp-1077348) 0.2823 0.041 3
Co2As (mp-22210) 0.0184 0.252 2
LaCd2 (mp-1062371) 0.0341 0.002 2
YCd2 (mp-1331) 0.0040 0.000 2
DyHg2 (mp-1062437) 0.0213 0.016 2
Cs2S (mp-1077814) 0.0225 0.067 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pt
Final Energy/Atom
-2.5753 eV
Corrected Energy
-15.4520 eV
-15.4520 eV = -15.4520 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413241
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicaesium platinide

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)