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TbSi2

Alexandria ALEX

Alex-ID: agm005541454 · Space group: Fddd (#70)

Basic Information

Formula
TbSi2
Alex-ID
agm005541454
Elements
2
Sites
6
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
120.58
ų
Cell a
5.5355
Å
Cell b
5.5356
Å
Cell c
5.3111
Å
α angle
105.36
°
β angle
105.36
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSi2
Tb
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-32.6793
eV
Raw total energy
-32.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_712_spg70

Decomposition

Tb10Si17 Si

Computed at

2023-05-30 13:55:31.861128

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: agm005541454).

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 agm005541454
data_agm005541454
_cell_length_a     5.53551
_cell_length_b     5.53564
_cell_length_c     5.31114
_cell_angle_alpha  105.36323
_cell_angle_beta   105.36217
_cell_angle_gamma  119.44747
_cell_volume       120.57771
_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
  Tb1 Tb 0.12500 0.37500 0.74999 1.00000
  Tb2 Tb 0.87500 0.62500 0.25001 1.00000
  Si1 Si 0.76027 0.01027 0.02054 1.00000
  Si2 Si 0.23973 0.98973 0.97946 1.00000
  Si3 Si 0.48980 0.73980 0.47959 1.00000
  Si4 Si 0.51020 0.26020 0.52041 1.00000
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