material

Ti5Si4

ID:

mp-505527

DOI:

10.17188/1262569


Tags: Titanium silicide (5/4) Silicon titanium (4/5)

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
-0.789 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
4.25 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 225.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 180.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 90.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.050 225.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.078 280.2
Mg (mp-153) <1 0 0> <1 1 1> 0.083 248.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.095 225.0
Cu (mp-30) <1 0 0> <0 0 1> 0.122 225.0
InP (mp-20351) <1 0 0> <0 0 1> 0.179 180.0
Ni (mp-23) <1 0 0> <0 0 1> 0.207 225.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.225 186.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.227 186.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.228 270.0
Ni (mp-23) <1 1 0> <1 0 1> 0.253 280.2
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.254 124.2
MgO (mp-1265) <1 1 0> <1 0 1> 0.257 280.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.262 315.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.265 163.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.276 225.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.282 245.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.336 81.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.342 115.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.350 225.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.360 245.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.363 280.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.370 45.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.381 315.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.383 315.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.407 245.5
C (mp-66) <1 0 0> <0 0 1> 0.416 225.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.425 45.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.473 45.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.481 225.0
CdS (mp-672) <1 1 0> <1 0 0> 0.497 245.5
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.544 280.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.547 315.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.557 180.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.563 186.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.597 245.5
CdS (mp-672) <1 0 0> <0 0 1> 0.597 225.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.644 225.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.657 225.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.668 180.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.716 186.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.756 225.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.757 225.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.761 225.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.762 225.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.762 280.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.789 270.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 86 70 0 0 0
86 272 70 0 0 0
70 70 284 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.1 -0.8 0 0 0
-1.1 4.2 -0.8 0 0 0
-0.8 -0.8 3.9 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 9.4
Shear Modulus GV
95 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
3
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Si
Final Energy/Atom
-7.5877 eV
Corrected Energy
-273.1559 eV
-273.1559 eV = -273.1559 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43080
  • 168417

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)