material

Ta5Si3

ID:

mp-1989

DOI:

10.17188/1195078


Tags: Tantalum silicide (5/3)

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
-0.616 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
12.78 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
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]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 344.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.002 344.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.003 43.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.009 172.2
Ag (mp-124) <1 0 0> <0 0 1> 0.037 86.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 43.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.045 110.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.046 78.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.059 313.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.069 344.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.101 344.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.111 301.3
GaSe (mp-1943) <1 1 1> <1 0 0> 0.111 235.1
C (mp-66) <1 0 0> <0 0 1> 0.111 215.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.118 301.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.130 215.2
Au (mp-81) <1 0 0> <0 0 1> 0.144 86.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.152 344.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.172 235.1
GaSe (mp-1943) <1 1 0> <1 0 0> 0.178 235.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.180 78.4
Cu (mp-30) <1 0 0> <0 0 1> 0.204 172.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.231 344.4
C (mp-66) <1 1 0> <0 0 1> 0.244 344.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.272 215.2
Al (mp-134) <1 0 0> <0 0 1> 0.279 215.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.285 215.2
Ag (mp-124) <1 1 0> <1 0 1> 0.318 268.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.364 215.2
Au (mp-81) <1 1 0> <1 0 1> 0.407 268.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.448 215.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.451 313.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.460 178.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.504 344.4
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.504 268.2
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.505 268.2
GaN (mp-804) <1 0 1> <1 0 1> 0.509 268.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.565 43.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.637 43.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.658 237.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.668 301.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.730 43.0
AlN (mp-661) <1 0 0> <1 1 1> 0.741 237.8
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.742 301.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.779 344.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.786 235.1
Cu (mp-30) <1 1 0> <0 0 1> 0.799 344.4
BN (mp-984) <1 1 1> <1 0 0> 0.833 313.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.838 215.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.848 301.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
407 109 135 0 0 0
109 407 135 0 0 -0
135 135 359 0 0 0
0 0 0 139 0 0
0 0 0 0 139 0
0 -0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.5 -0.9 0 0 0
-0.5 2.9 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.9
Shear Modulus GV
134 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Si Ta_pv
Final Energy/Atom
-10.0590 eV
Corrected Energy
-160.9436 eV
-160.9436 eV = -160.9436 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108742
  • 16775

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)