material

Cs2Pt

ID:

mp-13548

DOI:

10.17188/1189654

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

Tags: Dicaesium platinide

Material Details

Final Magnetic Moment
-0.001 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.002 eV

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

Energy Above Hull / Atom
0.002 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pt
Final Energy/Atom
-2.5870 eV
Corrected Energy
-15.5218 eV
-15.5218 eV = -15.5218 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413241

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)