material

SnC
ID:

mp-1009820
DOI:

10.17188/1326303

Tags: Tin carbide - ZB-type

Material Details

Final Magnetic Moment
0.001 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
0.817 eV

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

Energy Above Hull / Atom
0.817 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
6.60 g/cm3

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

Decomposes To
Sn + C
Band Gap
0.634 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 109.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.001 268.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 129.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 129.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.009 109.8
Ag (mp-124) <1 1 0> <1 1 0> 0.010 73.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.012 179.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 129.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 109.8
Cu (mp-30) <1 1 1> <1 0 0> 0.030 181.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.038 183.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.040 179.3
GaN (mp-804) <1 0 1> <1 0 0> 0.041 284.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.044 129.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.045 181.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.050 129.4
Al (mp-134) <1 0 0> <1 0 0> 0.055 129.4
Au (mp-81) <1 1 0> <1 1 0> 0.060 73.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.060 207.0
AlN (mp-661) <0 0 1> <1 1 1> 0.063 134.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.066 129.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.067 51.7
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.077 179.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.077 232.9
Ni (mp-23) <1 0 0> <1 0 0> 0.082 207.0
Cu (mp-30) <1 0 0> <1 0 0> 0.086 25.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.094 232.9
Cu (mp-30) <1 1 0> <1 1 0> 0.095 36.6
GaTe (mp-542812) <1 0 1> <1 1 0> 0.097 292.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.098 181.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.104 207.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.106 109.8
C (mp-66) <1 0 0> <1 0 0> 0.108 25.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.109 134.4
Mg (mp-153) <1 0 1> <1 0 0> 0.113 284.6
C (mp-66) <1 1 0> <1 1 0> 0.120 36.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.124 109.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.134 134.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.141 224.1
BN (mp-984) <1 0 0> <1 0 0> 0.142 77.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.143 284.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.146 134.4
BN (mp-984) <0 0 1> <1 1 0> 0.147 109.8
PbSe (mp-2201) <1 0 0> <1 1 1> 0.151 313.7
BN (mp-984) <1 0 1> <1 0 0> 0.152 258.7
AlN (mp-661) <1 1 0> <1 1 0> 0.158 109.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.158 155.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.163 232.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.164 109.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.178 44.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 84 84 0 0 0
84 194 84 0 0 0
84 84 194 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
7 -2.1 -2.1 0 0 0
-2.1 7 -2.1 0 0 0
-2.1 -2.1 7 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
90 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.08535 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08535 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.08535
Piezoelectric Modulus ‖eij‖max
0.08535 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.49 0.00 0.00
0.00 10.49 0.00
0.00 0.00 10.49
Dielectric Tensor εij (total)
14.51 0.00 0.00
0.00 14.51 0.00
0.00 0.00 14.51
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
10.49
Polycrystalline dielectric constant εpoly
(total)
14.51
Refractive Index n
3.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.129 3
Zn3CrSe4 (mp-1095028) 0.0124 0.287 3
Zn3CrTe4 (mp-1087545) 0.0105 0.114 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.036 4
TaC (mp-1009832) 0.0000 0.518 2
BSb (mp-997618) 0.0000 0.370 2
MoP (mp-1001837) 0.0000 0.894 2
RhN (mp-1009734) 0.0000 0.323 2
RuC (mp-1009792) 0.0000 0.453 2
O2 (mp-1057818) 0.0000 1.881 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 1
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: Sn_d C
Final Energy/Atom
-5.8013 eV
Corrected Energy
-11.6026 eV
-11.6026 eV = -11.6026 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 182365
Submitted by
User remarks:
  • Tin carbide - ZB-type

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)