material

Rb2PtC2

ID:

mp-10919

DOI:

10.17188/1187460


Tags: Rubidium platinum carbide (2/1/2) High pressure experimental phase

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
-0.066 eV

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

Energy Above Hull / Atom
0.000 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
4.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.136 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
BN (mp-984) <0 0 1> <0 0 1> 0.001 103.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 337.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 181.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 181.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 181.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.003 199.0
AlN (mp-661) <1 1 1> <1 1 0> 0.004 199.0
AlN (mp-661) <1 0 0> <1 0 0> 0.007 172.3
Al (mp-134) <1 1 1> <0 0 1> 0.008 337.0
Mg (mp-153) <1 1 0> <1 0 0> 0.019 28.7
Mg (mp-153) <1 0 0> <1 1 0> 0.019 49.7
Au (mp-81) <1 0 0> <1 1 1> 0.026 280.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 207.4
Mg (mp-153) <1 0 1> <1 1 1> 0.027 56.1
Si (mp-149) <1 0 0> <0 0 1> 0.028 207.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.030 270.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.031 99.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.031 86.2
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.032 270.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.032 193.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.032 181.5
MgO (mp-1265) <1 0 0> <1 0 1> 0.035 309.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.036 77.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.037 143.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.041 86.2
C (mp-66) <1 1 0> <1 0 1> 0.041 232.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.046 229.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.048 248.7
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.049 154.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.054 77.8
Mg (mp-153) <0 0 1> <0 0 1> 0.055 25.9
WS2 (mp-224) <1 1 0> <1 0 1> 0.055 77.4
InP (mp-20351) <1 1 1> <0 0 1> 0.056 181.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.057 193.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.058 28.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.061 248.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.063 51.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.070 199.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.071 207.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.072 181.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.076 149.2
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.076 199.0
Ag (mp-124) <1 0 0> <1 1 1> 0.077 280.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.078 270.8
AlN (mp-661) <0 0 1> <0 0 1> 0.080 25.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.080 181.5
Ni (mp-23) <1 0 0> <1 0 1> 0.084 232.1
InP (mp-20351) <1 0 0> <1 1 1> 0.084 280.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.085 143.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.089 77.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 16 10 -3 0 -0
16 36 10 3 -0 -0
10 10 297 0 -0 -0
-3 3 0 5 -0 -0
0 -0 -0 -0 5 -3
-0 -0 -0 -0 -3 10
Compliance Tensor Sij (10-12Pa-1)
39.3 -19.7 -0.6 32.4 0 0
-19.7 39.3 -0.6 -32.4 0 0
-0.6 -0.6 3.4 0 0 0
32.4 -32.4 0 232.4 0 0
0 0 0 0 232.4 64.9
0 0 0 0 64.9 118
Shear Modulus GV
26 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
14.89
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtC2 (mp-976876) 0.1187 0.000 3
Cs2PdC2 (mp-505824) 0.0862 0.056 3
Cs2PtC2 (mp-505825) 0.1477 0.000 3
K2PdC2 (mp-1068977) 0.1516 0.023 3
Rb2PdC2 (mp-10918) 0.0562 0.051 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 Rb_sv Pt
Final Energy/Atom
-5.3543 eV
Corrected Energy
-26.7717 eV
-26.7717 eV = -26.7717 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94395
Submitted by
User remarks:
  • Rubidium platinum carbide (2/1/2)
  • High pressure experimental phase

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)