material

Cs2PdC2

ID:

mp-505824

DOI:

10.17188/1262780


Tags: 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
Unknown
Formation Energy / Atom
0.030 eV

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

Energy Above Hull / Atom
0.052 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
4.33 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pd C
Final Energy/Atom
-5.0374 eV
Corrected Energy
-25.1871 eV
-25.1871 eV = -25.1871 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94396

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)