material

Ti5Si3

ID:

mp-2108

DOI:

10.17188/1196357


Tags: Titanium silicide (5/3) Silicon titanium (3/5)

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
Unknown
Formation Energy / Atom
-0.766 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
4.34 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/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.012 230.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.055 191.7
Ni (mp-23) <1 0 0> <1 0 0> 0.061 306.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.063 345.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.082 66.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.085 268.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.091 230.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.094 241.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.104 153.3
GaN (mp-804) <0 0 1> <0 0 1> 0.108 144.9
C (mp-48) <0 0 1> <1 0 0> 0.110 191.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.134 306.6
Mg (mp-153) <0 0 1> <0 0 1> 0.152 338.1
BN (mp-984) <1 1 1> <1 0 0> 0.170 306.6
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.178 164.2
GaAs (mp-2534) <1 0 0> <1 1 1> 0.201 164.2
BN (mp-984) <1 0 1> <1 1 0> 0.204 265.6
MgO (mp-1265) <1 0 0> <1 1 1> 0.209 164.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.226 306.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.234 306.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.240 144.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.259 345.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.262 193.2
Ge (mp-32) <1 0 0> <1 1 1> 0.265 164.2
Au (mp-81) <1 1 1> <1 0 0> 0.270 153.3
C (mp-66) <1 0 0> <1 1 1> 0.271 164.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.274 241.5
Al (mp-134) <1 0 0> <1 0 0> 0.282 306.6
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.306 265.6
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.307 308.3
NaCl (mp-22862) <1 0 0> <1 1 1> 0.324 164.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.328 153.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.347 230.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.356 193.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.360 191.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.367 193.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.372 191.7
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.387 185.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.416 268.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.425 38.3
Ag (mp-124) <1 1 1> <1 0 0> 0.428 153.3
C (mp-66) <1 1 0> <1 1 0> 0.432 199.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.434 345.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.435 191.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.436 153.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.436 199.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.436 332.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.438 76.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.454 345.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.458 230.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 110 52 0 0 0
110 281 52 0 0 0
52 52 267 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.6 -0.5 0 0 0
-1.6 4.3 -0.5 0 0 0
-0.5 -0.5 4 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 11.7
Shear Modulus GV
95 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Ti_pv
Final Energy/Atom
-7.7368 eV
Corrected Energy
-123.7895 eV
-123.7895 eV = -123.7895 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44386
  • 652420
  • 652424
  • 62591
  • 652413
  • 168415

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)