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Tb6TlSi2

Alexandria ALEX

Alex-ID: agm005695969 · Space group: Immm (#71)

Basic Information

Formula
Tb6TlSi2
Alex-ID
agm005695969
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.13
ų
Cell a
8.5661
Å
Cell b
8.5661
Å
Cell c
8.5661
Å
α angle
105.61
°
β angle
110.62
°
γ angle
112.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TlSi2
Tb
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-91.0420
eV
Raw total energy
-91.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
14.8392
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Tb5TlSi2 Tb

Computed at

2023-07-09 13:43:04.191766

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: agm005695969).

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 agm005695969
data_agm005695969
_cell_length_a     8.56612
_cell_length_b     8.56612
_cell_length_c     8.56612
_cell_angle_alpha  105.61166
_cell_angle_beta   110.61531
_cell_angle_gamma  112.25890
_cell_volume       482.13301
_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 0.53705 0.72216 0.81489 1.00000
  Tb2 Tb 0.46295 0.27784 0.18511 1.00000
  Tb3 Tb 0.09273 0.27784 0.81489 1.00000
  Tb4 Tb 0.90727 0.72216 0.18511 1.00000
  Tb5 Tb 0.79458 0.76028 0.55486 1.00000
  Tb6 Tb 0.20542 0.23972 0.44514 1.00000
  Tb7 Tb 0.20542 0.76028 0.96569 1.00000
  Tb8 Tb 0.79458 0.23972 0.03431 1.00000
  Tb9 Tb 0.70335 0.38271 0.67936 1.00000
  Tb10 Tb 0.29665 0.61729 0.32064 1.00000
  Tb11 Tb 0.29665 0.97601 0.67936 1.00000
  Tb12 Tb 0.70335 0.02399 0.32064 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38466 0.88466 1.00000
  Si2 Si 0.50000 0.61534 0.11534 1.00000
  Si3 Si 0.62952 0.00000 0.62952 1.00000
  Si4 Si 0.37048 1.00000 0.37048 1.00000
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