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TaSi5

Alexandria ALEX

Alex-ID: agm005463538 · Space group: Cm (#8)

Basic Information

Formula
TaSi5
Alex-ID
agm005463538
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.11
ų
Cell a
4.8973
Å
Cell b
4.8973
Å
Cell c
5.7467
Å
α angle
75.72
°
β angle
75.72
°
γ angle
41.51
°

Composition

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

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-38.3216
eV
Raw total energy
-38.3216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

TaSi2 Si

Computed at

2023-03-21 22:45:00.077667

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: agm005463538).

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 agm005463538
data_agm005463538
_cell_length_a     4.89734
_cell_length_b     4.89734
_cell_length_c     5.74667
_cell_angle_alpha  75.72373
_cell_angle_beta   75.72373
_cell_angle_gamma  41.50771
_cell_volume       88.10812
_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 0.71446 0.71446 0.08150 1.00000
  Si1 Si 0.01192 0.01192 0.97625 1.00000
  Si2 Si 0.64583 0.64583 0.65629 1.00000
  Si3 Si 0.37973 0.37973 0.29545 1.00000
  Si4 Si 0.36040 0.36040 0.72986 1.00000
  Si5 Si 0.05433 0.05433 0.42731 1.00000
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