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TaSi5

Alexandria ALEX

Alex-ID: agm005463525 · Space group: F-43m (#216)

Basic Information

Formula
TaSi5
Alex-ID
agm005463525
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
85.75
ų
Cell a
4.9498
Å
Cell b
4.9498
Å
Cell c
4.9498
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSi5
Ta
1.00 · 16.7%
Si
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5493
eV/atom
Formation energy
0.3101
eV/atom
Corrected total energy
-37.1069
eV
Raw total energy
-37.1069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

TaSi2 Si

Computed at

2023-03-21 22:42:53.445334

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: agm005463525).

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 agm005463525
data_agm005463525
_cell_length_a     4.94977
_cell_length_b     4.94977
_cell_length_c     4.94977
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       85.75097
_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
  Si1 Si 0.25000 0.25000 0.25000 1.00000
  Si2 Si 0.62447 0.62447 0.62447 1.00000
  Si3 Si 0.62447 0.62447 0.12659 1.00000
  Si4 Si 0.12659 0.62447 0.62447 1.00000
  Si5 Si 0.62447 0.12659 0.62447 1.00000
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