Navigation

HEAS Data Platform · Materials Science Database

Tb5Ga2Si5

Alexandria ALEX

Alex-ID: agm005665682 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Ga2Si5
Alex-ID
agm005665682
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.72
ų
Cell a
4.0827
Å
Cell b
7.5672
Å
Cell c
8.8676
Å
α angle
86.65
°
β angle
76.69
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ga2Si5
Tb
5.00 · 41.7%
Ga
2.00 · 16.7%
Si
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.6420
eV/atom
Corrected total energy
-64.0389
eV
Raw total energy
-64.0389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Tb2Ga3Si Tb10Si17 TbSi

Computed at

2023-06-19 06:55:14.272847

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: agm005665682).

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 agm005665682
data_agm005665682
_cell_length_a     4.08274
_cell_length_b     7.56715
_cell_length_c     8.86757
_cell_angle_alpha  86.65155
_cell_angle_beta   76.69080
_cell_angle_gamma  74.34959
_cell_volume       256.71686
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.68236 0.71036 0.92493 1.00000
  Tb3 Tb 0.36797 0.93095 0.33311 1.00000
  Tb4 Tb 0.63203 0.06905 0.66689 1.00000
  Tb5 Tb 0.31764 0.28964 0.07507 1.00000
  Ga1 Ga 0.38498 0.47172 0.75832 1.00000
  Ga2 Ga 0.61502 0.52828 0.24168 1.00000
  Si1 Si 0.71333 0.22317 0.35018 1.00000
  Si2 Si 0.93896 0.29881 0.82327 1.00000
  Si3 Si 0.06104 0.70119 0.17673 1.00000
  Si4 Si 0.28667 0.77683 0.64982 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
Get direct link