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Tl6BiSb3

Alexandria ALEX

Alex-ID: agm005997635 · Space group: R3 (#146)

Basic Information

Formula
Tl6BiSb3
Alex-ID
agm005997635
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
339.42
ų
Cell a
6.9972
Å
Cell b
6.9972
Å
Cell c
6.9972
Å
α angle
85.38
°
β angle
85.38
°
γ angle
85.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6BiSb3
Tl
6.00 · 60.0%
Bi
1.00 · 10.0%
Sb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-30.2606
eV
Raw total energy
-30.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1151_spg146

Decomposition

Tl2Bi Sb Tl2Sb

Computed at

2023-09-21 08:14:36

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: agm005997635).

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 agm005997635
data_agm005997635
_cell_length_a     6.99720
_cell_length_b     6.99720
_cell_length_c     6.99720
_cell_angle_alpha  85.38238
_cell_angle_beta   85.38238
_cell_angle_gamma  85.38238
_cell_volume       339.42190
_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
  Tl1 Tl 0.55125 0.94584 0.25452 1.00000
  Tl2 Tl 0.94584 0.25452 0.55125 1.00000
  Tl3 Tl 0.25452 0.55125 0.94584 1.00000
  Tl4 Tl 0.43751 0.05706 0.74999 1.00000
  Tl5 Tl 0.05706 0.74999 0.43751 1.00000
  Tl6 Tl 0.74999 0.43751 0.05706 1.00000
  Bi1 Bi 0.88748 0.88748 0.88748 1.00000
  Sb1 Sb 0.38945 0.38945 0.38945 1.00000
  Sb2 Sb 0.61054 0.61054 0.61054 1.00000
  Sb3 Sb 0.11635 0.11635 0.11635 1.00000
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