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TaSi2

Alexandria ALEX

Alex-ID: agm005463500 · Space group: I4_1/amd (#141)

Basic Information

Formula
TaSi2
Alex-ID
agm005463500
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
98.61
ų
Cell a
9.4071
Å
Cell b
9.4071
Å
Cell c
9.4071
Å
α angle
159.86
°
β angle
159.86
°
γ angle
28.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSi2
Ta
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6776
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-44.2024
eV
Raw total energy
-44.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

TaSi2

Computed at

2023-03-21 22:33:36.711383

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005463500).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005463500
data_agm005463500
_cell_length_a     9.40710
_cell_length_b     9.40710
_cell_length_c     9.40710
_cell_angle_alpha  159.86343
_cell_angle_beta   159.86343
_cell_angle_gamma  28.62794
_cell_volume       98.61020
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.57307 0.57307 0.00000 1.00000
  Si2 Si 0.17693 0.67693 0.50000 1.00000
  Si3 Si 0.42693 0.42693 0.00000 1.00000
  Si4 Si 0.32307 0.82307 0.50000 1.00000
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