material

Na2PdC2

ID:

mp-4823

DOI:

10.17188/1208426


Tags: High pressure experimental phase Sodium palladium carbide (2/1/2) Disodium acetylidopalladate

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
0.032 eV

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

Energy Above Hull / Atom
0.032 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
Pd + Na + C
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 0.023 3
Rb2PdC2 (mp-10918) 0.3837 0.051 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:
  • High pressure experimental phase
  • 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)