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TlSb

Alexandria ALEX

Alex-ID: agm003190871 · Space group: C2/m (#12)

Basic Information

Formula
TlSb
Alex-ID
agm003190871
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.53
ų
Cell a
6.7843
Å
Cell b
7.3046
Å
Cell c
7.2876
Å
α angle
147.56
°
β angle
136.28
°
γ angle
56.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSb
Sb
2.00 · 50.0%
Tl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-12.9482
eV
Raw total energy
-12.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1244
eV
DOS at Fermi level
1.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_5_spg74

Decomposition

Tl2Sb Sb

Computed at

2021-12-05 16:37:26

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: agm003190871).

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 agm003190871
data_agm003190871
_cell_length_a     6.78427
_cell_length_b     7.30463
_cell_length_c     7.28760
_cell_angle_alpha  147.55633
_cell_angle_beta   136.28286
_cell_angle_gamma  56.14511
_cell_volume       132.52934
_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
  Sb1 Sb 0.46923 0.67197 0.30075 1.00000
  Sb2 Sb 0.53082 0.32803 0.69925 1.00000
  Tl1 Tl 0.88610 0.11131 0.29516 1.00000
  Tl2 Tl 0.11395 0.88869 0.70484 1.00000
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