material

Cs2PdC2

ID:

mp-505824

DOI:

10.17188/1262780


Tags: High pressure experimental phase Cesium palladium carbide (2/1/2)

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
0.033 eV

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

Energy Above Hull / Atom
0.056 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
4.34 g/cm3

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

Decomposes To
CsC8 + Cs + Pd
Band Gap
1.751 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 114.1
CdS (mp-672) <0 0 1> <0 0 1> 0.001 199.7
CdS (mp-672) <1 1 1> <1 0 1> 0.001 209.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.002 91.6
Ni (mp-23) <1 1 1> <0 0 1> 0.003 85.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.004 199.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 114.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 114.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 199.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.007 199.7
BN (mp-984) <0 0 1> <0 0 1> 0.008 114.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 199.7
GaP (mp-2490) <1 1 0> <1 1 1> 0.009 300.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 28.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 28.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.015 91.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 199.7
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.018 300.5
Al (mp-134) <1 1 1> <0 0 1> 0.020 28.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.020 199.7
SiC (mp-7631) <1 0 1> <1 1 1> 0.025 240.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.029 244.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.033 30.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.033 52.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 28.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.033 256.7
ZnO (mp-2133) <1 0 1> <1 1 1> 0.038 60.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.038 114.1
Cu (mp-30) <1 0 0> <1 0 1> 0.039 209.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.039 28.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.041 199.7
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.042 209.0
C (mp-48) <0 0 1> <0 0 1> 0.044 85.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 28.5
Ni (mp-23) <1 0 0> <0 0 1> 0.049 199.7
BN (mp-984) <1 0 1> <1 1 0> 0.061 158.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.062 292.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.062 264.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.064 370.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.066 91.6
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.069 180.3
C (mp-66) <1 1 0> <0 0 1> 0.072 142.6
Ge (mp-32) <1 0 0> <1 0 1> 0.074 167.2
SiC (mp-8062) <1 0 0> <1 0 1> 0.075 292.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.082 91.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.083 57.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.085 85.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.092 256.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.100 142.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.104 336.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 15 9 -2 -0 0
15 30 9 2 0 0
9 9 195 0 0 0
-2 2 0 4 0 0
-0 0 0 0 4 -2
0 0 0 0 -2 7
Compliance Tensor Sij (10-12Pa-1)
49.3 -26.8 -1 32 0 0
-26.8 49.3 -1 -32 0 0
-1 -1 5.2 0 0 0
32 -32 0 272.7 0 0
0 0 0 0 272.7 63.9
0 0 0 0 63.9 152.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
11.25
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2PdC2 (mp-10918) 0.1242 0.051 3
K2PtC2 (mp-976876) 0.2176 0.000 3
Rb2PtC2 (mp-10919) 0.0864 0.000 3
Cs2PtC2 (mp-505825) 0.0681 0.000 3
Na2PtC2 (mp-4366) 0.6145 0.057 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 Pd C
Final Energy/Atom
-5.0371 eV
Corrected Energy
-25.1856 eV
-25.1856 eV = -25.1856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94396
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium palladium carbide (2/1/2)

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)