material

Na2PdC2

ID:

mp-4823

DOI:

10.17188/1208426


Tags: Disodium acetylidopalladate Sodium 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
NM
Formation Energy / Atom
0.032 eV

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

Energy Above Hull / Atom
0.044 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
3.15 g/cm3

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

Decomposes To
Na3Pd + C + Pd
Band Gap
0.883 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 229.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 70.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 229.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 229.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.002 309.9
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.002 207.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 52.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 229.2
Ge (mp-32) <1 1 1> <0 0 1> 0.003 229.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 229.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 70.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 70.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 158.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.010 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 158.7
BN (mp-984) <0 0 1> <0 0 1> 0.011 70.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.016 229.2
Ni (mp-23) <1 1 1> <1 0 1> 0.016 148.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.019 211.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.020 214.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.022 123.9
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.026 224.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.027 211.6
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.027 224.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 123.4
Si (mp-149) <1 1 0> <0 0 1> 0.035 211.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.035 211.6
C (mp-48) <0 0 1> <1 0 1> 0.042 148.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.044 71.5
Ni (mp-23) <1 1 0> <1 0 1> 0.049 207.5
AlN (mp-661) <1 1 1> <1 0 0> 0.054 143.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.055 123.4
C (mp-48) <1 0 1> <0 0 1> 0.057 158.7
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.059 299.7
Al (mp-134) <1 1 0> <1 0 1> 0.063 326.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.065 141.1
CdS (mp-672) <1 0 1> <1 1 0> 0.068 165.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.069 326.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.070 211.6
C (mp-48) <1 0 0> <0 0 1> 0.072 176.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.074 224.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.077 119.2
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.078 266.8
Al (mp-134) <1 1 1> <1 1 1> 0.078 224.5
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.080 165.2
Ge (mp-32) <1 0 0> <1 1 1> 0.081 134.7
Si (mp-149) <1 1 1> <0 0 1> 0.081 52.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.085 52.9
LiF (mp-1138) <1 0 0> <1 1 1> 0.085 134.7
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.086 123.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 19 17 -6 0 0
19 46 17 6 0 0
17 17 341 0 0 0
-6 6 0 9 0 0
0 0 0 0 9 -6
0 0 0 0 -6 14
Compliance Tensor Sij (10-12Pa-1)
34 -18.3 -0.8 36.5 0 0
-18.3 34 -0.8 -36.5 0 0
-0.8 -0.8 3 0 0 0
36.5 -36.5 0 163.3 0 0
0 0 0 0 163.3 73
0 0 0 0 73 104.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
13.44
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtC2 (mp-976876) 0.3096 0.000 3
K2PdC2 (mp-1068977) 0.3034 0.025 3
Rb2PdC2 (mp-10918) 0.3837 0.068 3
Rb2PtC2 (mp-10919) 0.4041 0.000 3
Na2PtC2 (mp-4366) 0.1431 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: C Na_pv Pd
Final Energy/Atom
-5.2196 eV
Corrected Energy
-26.0981 eV
-26.0981 eV = -26.0981 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50172
  • 411388
Submitted by
User remarks:
  • Sodium 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)