material

TaSi2

ID:

mp-11192

DOI:

10.17188/1187624


Tags: Tantalum 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
Unknown
Formation Energy / Atom
-0.479 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
8.94 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
P6422 [181]
Hall
P 64 2c (0 0 1)
Point Group
622
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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 20.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 260.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.004 262.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.035 158.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.040 175.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 260.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.051 219.9
InSb (mp-20012) <1 0 0> <1 1 0> 0.053 219.9
GaN (mp-804) <0 0 1> <0 0 1> 0.058 80.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.092 160.0
Au (mp-81) <1 0 0> <0 0 1> 0.102 140.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.102 63.5
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.102 110.0
BN (mp-984) <1 0 0> <1 0 0> 0.119 253.9
AlN (mp-661) <0 0 1> <0 0 1> 0.128 60.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.128 180.0
GaN (mp-804) <1 0 0> <1 0 1> 0.132 150.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.134 180.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.135 180.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.144 164.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.162 260.1
Mg (mp-153) <1 0 0> <1 0 1> 0.165 150.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.181 187.6
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.181 234.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.186 222.2
Ag (mp-124) <1 0 0> <0 0 1> 0.187 140.0
C (mp-48) <1 1 1> <1 1 1> 0.194 234.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.196 60.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.199 300.1
WS2 (mp-224) <1 1 0> <1 1 1> 0.213 234.0
InP (mp-20351) <1 0 0> <1 1 1> 0.231 175.5
Ni (mp-23) <1 0 0> <0 0 1> 0.248 220.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.248 225.1
BN (mp-984) <1 0 1> <1 0 0> 0.265 222.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.267 100.0
CdS (mp-672) <1 0 0> <0 0 1> 0.268 340.1
Ni (mp-23) <1 1 1> <0 0 1> 0.271 260.1
C (mp-48) <0 0 1> <0 0 1> 0.271 140.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.273 222.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.280 160.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.284 280.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.299 360.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.321 160.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.322 260.1
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.325 262.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.362 260.1
Te2W (mp-22693) <0 0 1> <1 1 1> 0.373 175.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.402 260.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.410 180.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.424 150.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
357 79 86 -0 0 0
79 357 86 0 0 0
86 86 455 0 0 0
0 0 0 135 0 0
0 0 0 0 135 -0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
3 -0.6 -0.5 0 0 0
-0.6 3 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.2
Shear Modulus GV
143 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
141 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
142 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Si Ta_pv
Final Energy/Atom
-8.0468 eV
Corrected Energy
-72.4213 eV
-72.4213 eV = -72.4213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96028

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)