material

Na2PtC2

ID:

mp-4366

DOI:

10.17188/1208102


Tags: High pressure experimental phase Disodium acetylidoplatinate Sodium platinum 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
-0.055 eV

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

Energy Above Hull / Atom
0.057 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
4.68 g/cm3

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

Decomposes To
NaPt2 + Na + C
Band Gap
0.366 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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.000 225.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 125.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.003 165.0
AlN (mp-661) <0 0 1> <0 0 1> 0.005 161.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.006 82.5
Ni (mp-23) <1 1 1> <1 0 1> 0.007 149.2
Al (mp-134) <1 1 1> <1 1 1> 0.010 225.0
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.011 82.5
Ni (mp-23) <1 0 0> <1 1 0> 0.011 123.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.020 125.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.020 125.9
CsI (mp-614603) <1 0 0> <1 1 0> 0.021 123.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.023 47.6
BN (mp-984) <0 0 1> <0 0 1> 0.029 71.9
C (mp-48) <0 0 1> <1 0 1> 0.031 149.2
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.037 123.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.038 233.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.043 71.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.043 95.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.046 71.9
Ge (mp-32) <1 1 1> <0 0 1> 0.049 233.8
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.053 123.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.055 305.7
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.056 208.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.057 190.5
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.064 328.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.072 161.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.072 125.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.079 323.7
Mg (mp-153) <1 1 0> <1 0 0> 0.079 142.9
Mg (mp-153) <1 0 0> <1 1 0> 0.080 82.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.080 233.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.081 323.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.081 71.9
C (mp-48) <1 0 1> <0 0 1> 0.083 161.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.093 323.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.095 214.3
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.095 95.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.095 119.1
C (mp-66) <1 0 0> <1 0 0> 0.097 190.5
AlN (mp-661) <1 1 1> <1 0 0> 0.098 142.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.106 54.0
TePb (mp-19717) <1 1 0> <1 1 1> 0.108 180.0
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.110 305.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.118 95.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.119 215.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.124 215.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.127 107.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.128 71.4
GaN (mp-804) <1 0 0> <1 1 0> 0.128 82.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 19 13 -6 0 -0
19 48 13 6 -0 -0
13 13 449 0 0 -0
-6 6 0 8 -0 -0
0 -0 0 -0 8 -6
-0 -0 -0 -0 -6 14
Compliance Tensor Sij (10-12Pa-1)
32.1 -17 -0.4 35.6 0 0
-17 32.1 -0.4 -35.6 0 0
-0.4 -0.4 2.3 0 0 0
35.6 -35.6 0 174 0 0
0 0 0 0 174 71.2
0 0 0 0 71.2 98.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
18.22
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtC2 (mp-976876) 0.3046 0.000 3
K2PdC2 (mp-1068977) 0.3000 0.023 3
Rb2PdC2 (mp-10918) 0.3900 0.051 3
Rb2PtC2 (mp-10919) 0.4106 0.000 3
Na2PdC2 (mp-4823) 0.1431 0.032 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 Pt
Final Energy/Atom
-5.4806 eV
Corrected Energy
-27.4031 eV
-27.4031 eV = -27.4031 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411389
  • 50173
Submitted by
User remarks:
  • High pressure experimental phase
  • Disodium acetylidoplatinate

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)