material

TiSi2

ID:

mp-2582

DOI:

10.17188/1201059


Tags: Silicon titanium (2/1) - Fddd High pressure experimental phase Titanium silicide (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
Non-magnetic
Formation Energy / Atom
-0.556 eV

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

Energy Above Hull / Atom
0.006 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
4.06 g/cm3

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

Decomposes To
TiSi2
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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
Ni (mp-23) <1 1 1> <1 0 0> 0.018 212.2
C (mp-48) <0 0 1> <1 0 0> 0.032 212.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.036 141.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.043 79.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.043 79.3
AlN (mp-661) <0 0 1> <0 0 1> 0.044 119.0
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.049 205.9
Mg (mp-153) <0 0 1> <0 0 1> 0.050 79.3
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.095 285.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.105 237.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.106 237.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.117 237.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.121 317.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.127 39.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.137 282.9
Mg (mp-153) <1 1 1> <0 1 0> 0.137 329.5
Ni (mp-23) <1 0 0> <1 0 1> 0.139 243.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.142 282.9
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.152 228.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.158 288.3
C (mp-48) <1 0 0> <1 0 0> 0.159 212.2
BN (mp-984) <0 0 1> <0 0 1> 0.161 237.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.163 282.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.169 277.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.174 282.9
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.181 285.9
C (mp-48) <1 1 1> <0 0 1> 0.185 237.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.191 329.5
Au (mp-81) <1 1 0> <0 0 1> 0.193 198.3
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.196 285.9
Ni (mp-23) <1 1 0> <0 1 0> 0.200 205.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.220 158.6
Mg (mp-153) <1 0 1> <0 1 0> 0.234 205.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.237 245.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.240 141.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.247 288.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.249 282.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.257 198.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.265 277.6
Ag (mp-124) <1 1 0> <0 0 1> 0.287 198.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.287 277.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.293 277.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.295 158.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.300 141.4
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.302 285.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.308 282.9
AlN (mp-661) <1 1 1> <0 0 1> 0.313 198.3
AlN (mp-661) <1 0 0> <0 1 1> 0.331 285.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.331 163.7
Ge (mp-32) <1 1 0> <1 0 0> 0.333 141.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 31 25 0 0 0
31 389 90 0 0 0
25 90 307 0 0 0
0 0 0 104 0 0
0 0 0 0 113 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.2 -0.2 0 0 0
-0.2 2.8 -0.8 0 0 0
-0.2 -0.8 3.5 0 0 0
0 0 0 9.6 0 0
0 0 0 0 8.9 0
0 0 0 0 0 13.9
Shear Modulus GV
115 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.4911 0.264 3
LiFeAs (mp-1008927) 0.6592 0.293 3
TaGe2 (mp-7558) 0.1008 0.000 2
NbGe2 (mp-363) 0.1138 0.000 2
Ga2Os (mp-570875) 0.1877 0.071 2
Ga2Ru (mp-1072429) 0.1813 0.000 2
TiGe2 (mp-567889) 0.1838 0.000 2
Hg (mp-569289) 0.5549 0.008 1
Sc (mp-601273) 0.4582 0.130 1
Pr (mp-568938) 0.5211 0.099 1
Pr (mp-1056311) 0.4722 0.104 1
Sn (mp-55) 0.4687 0.055 1
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 effect of amorphizing the surface of (100) silicon substrate on the stability of the microstructure and the composition of Al(2% Cu)Ti/WSi contacts under heat treatments, in N2 gas ambient, at t [...]
In this study, the 700nm-thick TiSi2 (with 0, 6, and 20at%Ag) thin films were deposited on the cleaned sapphire (0001) substrates by magnetron co-sputtering with targets of 10mm in diameter. The [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiSi2.

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
Final Energy/Atom
-6.8049 eV
Corrected Energy
-40.8295 eV
-40.8295 eV = -40.8295 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1089
  • 30217
  • 652421
  • 96029
  • 652412
  • 168419
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium silicide (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)