material

Ti3SnC2

ID:

mp-21023

DOI:

10.17188/1196266


Tags: High pressure experimental phase Titanium tin carbide (3/1/2)

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
FM
Formation Energy / Atom
-0.780 eV

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

Energy Above Hull / Atom
0.001 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
5.91 g/cm3

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

Decomposes To
Ti3SnC2
Band Gap
0.030 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.007 60.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.013 266.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.024 266.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.030 266.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.035 266.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.035 111.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.043 335.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.044 163.3
BN (mp-984) <0 0 1> <0 0 1> 0.045 103.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.047 118.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.050 111.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.053 137.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.056 177.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.061 266.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.064 85.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.070 177.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.084 177.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.103 214.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.116 154.7
AlN (mp-661) <1 1 0> <0 0 1> 0.117 137.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.118 60.2
Al (mp-134) <1 1 1> <0 0 1> 0.118 111.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.122 137.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.143 163.3
Mg (mp-153) <1 1 0> <0 0 1> 0.157 85.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.162 137.5
AlN (mp-661) <0 0 1> <0 0 1> 0.163 8.6
AlN (mp-661) <1 0 0> <0 0 1> 0.187 171.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.189 77.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.189 102.2
Ag (mp-124) <1 1 0> <0 0 1> 0.213 171.9
Au (mp-81) <1 1 0> <0 0 1> 0.213 171.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.214 275.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.214 118.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.222 77.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.229 309.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.231 275.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.234 25.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.241 309.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.246 111.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.248 163.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.252 275.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.255 266.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.257 154.7
Mg (mp-153) <1 0 1> <0 0 1> 0.259 94.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.278 118.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.278 180.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.283 236.0
Au (mp-81) <1 0 0> <1 0 0> 0.286 177.0
Au (mp-81) <1 1 1> <0 0 1> 0.287 214.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
328 90 76 0 0 0
90 328 76 0 0 0
76 76 289 0 0 0
0 0 0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -0.7 0 0 0
-0.8 3.4 -0.7 0 0 0
-0.7 -0.7 3.8 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 8.4
Shear Modulus GV
112 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti3AlC2 (mp-3747) 0.1170 0.000 3
AlV4C3 (mp-569458) 0.2660 0.006 3
Ti4AlN3 (mp-568934) 0.3008 0.000 3
Hf2PbC (mp-1079076) 0.3028 0.000 3
Ti5Al2C3 (mp-1079706) 0.1520 0.002 3
Co3H (mp-1025425) 0.5117 0.000 2
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 Ti_pv Sn_d
Final Energy/Atom
-8.4717 eV
Corrected Energy
-101.6600 eV
-101.6600 eV = -101.6600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160572
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium tin carbide (3/1/2)

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)