material

Ta2Si

ID:

mp-2783

DOI:

10.17188/1202002


Tags: Tantalum silicide (2/1)

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
-0.555 eV

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

Energy Above Hull / Atom
0.003 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
13.25 g/cm3

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

Decomposes To
Ta3Si + Ta5Si3
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]
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 38.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.005 38.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.007 189.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.012 38.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.025 191.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.027 94.7
GaSb (mp-1156) <1 1 1> <1 1 0> 0.042 134.0
CdSe (mp-2691) <1 1 1> <1 1 0> 0.045 134.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.048 134.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.048 134.0
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.051 191.6
PbSe (mp-2201) <1 1 1> <1 1 0> 0.053 134.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.064 38.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.075 153.3
Si (mp-149) <1 1 1> <1 1 0> 0.078 312.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.083 315.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.084 312.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.090 284.2
BN (mp-984) <1 1 0> <1 1 0> 0.092 134.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.094 248.3
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.100 99.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.101 94.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.106 38.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.109 267.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.112 306.6
C (mp-48) <1 0 1> <1 0 1> 0.113 99.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.113 306.6
Ag (mp-124) <1 1 1> <1 1 0> 0.114 89.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.128 221.0
C (mp-66) <1 1 1> <1 1 0> 0.132 44.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.132 312.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.155 153.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.156 268.3
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.157 44.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.160 153.3
GaN (mp-804) <1 1 1> <0 0 1> 0.165 153.3
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.171 252.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.173 38.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.179 89.3
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.182 134.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.185 252.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.187 268.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.201 115.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.203 268.3
AlN (mp-661) <0 0 1> <0 0 1> 0.203 268.3
InAs (mp-20305) <1 1 1> <1 1 0> 0.212 134.0
Au (mp-81) <1 1 0> <1 0 0> 0.222 347.4
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.226 312.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.239 221.0
Au (mp-81) <1 1 1> <1 1 0> 0.249 89.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 150 150 0 0 0
150 334 169 0 0 0
150 169 334 0 0 0
0 0 0 124 0 0
0 0 0 0 135 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.2 -1.2 0 0 0
-1.2 4.4 -1.7 0 0 0
-1.2 -1.7 4.4 0 0 0
0 0 0 8.1 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
114 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Si Ta_pv
Final Energy/Atom
-10.2658 eV
Corrected Energy
-61.5950 eV
-61.5950 eV = -61.5950 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76160
  • 42526

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)