material

Co3SnC

ID:

mp-20679

DOI:

10.17188/1195838


Tags: Cobalt tin carbide (1/1/3)

Material Details

Final Magnetic Moment
1.703 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.011 eV

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

Energy Above Hull / Atom
0.058 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
8.97 g/cm3

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

Decomposes To
CoSn + Co + C
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 108129 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.000 167.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 188.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 133.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 230.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 76.9
BN (mp-984) <1 1 0> <1 1 0> 0.003 167.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 188.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.005 133.2
Ge (mp-32) <1 1 0> <1 1 0> 0.006 188.4
Ge (mp-32) <1 0 0> <1 0 0> 0.006 133.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.016 62.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.018 310.8
Cu (mp-30) <1 1 0> <1 1 0> 0.028 167.4
Cu (mp-30) <1 0 0> <1 0 0> 0.030 118.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.034 62.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.034 281.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.038 222.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.041 188.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.043 133.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.047 281.2
AlN (mp-661) <0 0 1> <1 1 1> 0.051 25.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.051 83.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.055 236.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.057 310.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.064 293.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.065 76.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.066 62.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.068 222.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.073 296.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.078 188.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.080 41.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.081 251.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.082 133.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.084 29.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.085 76.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.086 62.8
Si (mp-149) <1 1 0> <1 1 0> 0.088 41.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.089 310.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.089 281.2
Si (mp-149) <1 0 0> <1 0 0> 0.092 29.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.092 25.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.108 162.8
C (mp-48) <1 0 1> <1 0 0> 0.111 222.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.121 325.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.133 296.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.152 179.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.160 104.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.169 272.1
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.170 307.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.178 74.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
347 135 135 0 0 0
135 347 135 0 0 0
135 135 347 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
3.7 -1 -1 0 0 0
-1 3.7 -1 0 0 0
-1 -1 3.7 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
206 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ni3GeC (mp-8370) 0.0000 0.340 3
Sc3InN (mp-31055) 0.0000 0.000 3
DyBPd3 (mp-10060) 0.0000 0.111 3
Sc3BPb (mp-10133) 0.0000 0.000 3
Mn3GaC (mp-21313) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Ba3Sb2 (mp-1013582) 0.0000 0.409 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ca3N2 (mp-1013524) 0.0000 0.512 2
Ca3As2 (mp-1096854) 0.0000 0.360 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Co Sn_d C
Final Energy/Atom
-6.8974 eV
Corrected Energy
-34.4869 eV
-34.4869 eV = -34.4869 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108129
Submitted by
User remarks:
  • Cobalt tin carbide (1/1/3)

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)