material

Rb2PdC2

ID:

mp-10918

DOI:

10.17188/1187459


Tags: Dirubidium palladium acetylide Rubidium 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
0.032 eV

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

Energy Above Hull / Atom
0.048 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
3.65 g/cm3

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

Decomposes To
RbC8 + Pd + Rb
Band Gap
1.580 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]
ZnO (mp-2133) <1 0 0> <1 0 0> 0.004 87.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.004 150.7
BN (mp-984) <0 0 1> <0 0 1> 0.004 103.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 336.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.006 180.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.009 180.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.009 180.9
Al (mp-134) <1 1 1> <0 0 1> 0.017 336.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.017 272.0
InP (mp-20351) <1 0 0> <1 1 1> 0.020 282.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.020 77.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.021 272.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.023 251.2
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.023 272.0
InAs (mp-20305) <1 1 0> <1 0 1> 0.027 272.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.027 272.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.029 251.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.029 155.1
WS2 (mp-224) <1 1 0> <1 0 1> 0.037 77.7
PbSe (mp-2201) <1 1 0> <1 0 1> 0.038 272.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.039 87.0
C (mp-66) <1 1 0> <1 0 1> 0.043 233.1
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.045 116.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.048 180.9
Mg (mp-153) <1 0 1> <1 0 0> 0.049 261.1
AlN (mp-661) <1 0 1> <1 0 0> 0.050 232.1
AlN (mp-661) <0 0 1> <0 0 1> 0.054 25.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.054 180.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.061 77.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.070 77.5
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.072 116.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.072 201.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.073 77.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.073 349.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.073 25.8
Mg (mp-153) <0 0 1> <0 0 1> 0.073 25.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.074 155.1
InP (mp-20351) <1 1 1> <0 0 1> 0.074 180.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.076 251.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.079 51.7
ZnO (mp-2133) <1 1 1> <1 0 1> 0.088 155.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.089 180.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.091 282.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.093 116.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.094 319.1
GaN (mp-804) <1 0 1> <0 0 1> 0.099 284.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.101 251.2
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.107 226.0
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.107 203.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.111 25.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 15 9 -2 0 0
15 33 9 2 0 0
9 9 221 0 0 0
-2 2 0 5 0 0
0 0 0 0 5 -2
0 0 0 0 -2 9
Compliance Tensor Sij (10-12Pa-1)
41.8 -20.6 -0.9 31.8 0 0
-20.6 41.8 -0.9 -31.8 0 0
-0.9 -0.9 4.6 0 0 0
31.8 -31.8 0 238.4 0 0
0 0 0 0 238.4 63.6
0 0 0 0 63.6 124.7
Shear Modulus GV
21 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
11.27
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: C Rb_sv Pd
Final Energy/Atom
-5.0788 eV
Corrected Energy
-25.3939 eV
-25.3939 eV = -25.3939 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94394
  • 421493
  • 421494

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)