material

Ti3SiC2

ID:

mp-5659

DOI:

10.17188/1272673


Tags: Titanium silicon carbide (3/1/2) Titanium silicide carbide (3/1/2) Trititanium silicide dicarbide Titanium silicide dicarbide

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
NM
Formation Energy / Atom
-0.825 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
4.47 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 25762 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 57.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 106.3
Mg (mp-153) <1 0 1> <0 0 1> 0.003 245.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 57.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 204.5
C (mp-66) <1 1 1> <0 0 1> 0.009 155.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.011 163.6
BN (mp-984) <1 0 1> <0 0 1> 0.011 220.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.016 155.4
Ge (mp-32) <1 1 1> <0 0 1> 0.018 57.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.022 106.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.022 106.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.026 114.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.027 32.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.029 204.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.032 106.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.038 163.6
BN (mp-984) <1 0 0> <0 0 1> 0.040 155.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.043 155.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.053 229.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.055 272.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.062 163.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.064 54.6
CdS (mp-672) <0 0 1> <0 0 1> 0.066 106.3
Mg (mp-153) <0 0 1> <0 0 1> 0.075 106.3
TiO2 (mp-390) <1 0 1> <0 0 1> 0.081 278.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.085 229.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.088 204.5
GaN (mp-804) <0 0 1> <0 0 1> 0.103 106.3
Mg (mp-153) <1 1 1> <0 0 1> 0.105 212.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.108 171.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.110 204.5
InP (mp-20351) <1 0 0> <0 0 1> 0.114 286.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.142 106.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.145 155.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.145 229.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.153 220.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.153 196.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.156 8.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.160 155.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.170 8.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.170 269.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.177 73.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.186 163.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.186 204.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.189 130.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.193 335.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.200 253.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
362 90 101 0 0 0
90 362 101 0 0 0
101 101 350 0 0 0
0 0 0 149 0 0
0 0 0 0 149 0
0 0 0 0 0 136
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.6 -0.7 0 0 0
-0.6 3.1 -0.7 0 0 0
-0.7 -0.7 3.3 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 7.4
Shear Modulus GV
139 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
138 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
139 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V2GeC (mp-9957) 0.2719 0.000 3
Cr2SiC (mp-1078494) 0.2510 0.118 3
CsLuS2 (mp-1087532) 0.2823 0.000 3
Ti2SiC (mp-1079908) 0.2672 0.018 3
Ti3GeC2 (mp-1095505) 0.0907 0.000 3
Te3As2 (mp-9897) 0.7371 0.009 2
Ti2O (mp-1215) 0.7197 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].

Synthesis Descriptions

The years that followed saw experiments employing isothermal synthesis to produce Ti3SiC2 [1214]. Thus, a mixture of 2TiC + Ti + Si was sintered in vacuum at 12501350C for 20 h to result in suffici [...]
The compositions, grain sizes, dimensions, processing and deformation histories of the samples examined herein are summarized in Table 1. Briefly, Ti3SiC2 samples were prepared by reactive hot isostat [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ti3SiC2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Si C
Final Energy/Atom
-8.7520 eV
Corrected Energy
-105.0242 eV
-105.0242 eV = -105.0242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153264
  • 86213
  • 180421
  • 180423
  • 88577
  • 88579
  • 88578
  • 88580
  • 91833
  • 618786
  • 180422
  • 180420
  • 180419
  • 88576
  • 190562
  • 25762
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User remarks:
  • Titanium silicon 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)