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Li3(TlSb2)2

Alexandria ALEX

Alex-ID: agm005684053 · Space group: P2_1/c (#14)

Basic Information

Formula
Li3(TlSb2)2
Alex-ID
agm005684053
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
479.68
ų
Cell a
7.4034
Å
Cell b
9.4530
Å
Cell c
7.2739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TlSb2)2
Li
6.00 · 33.3%
Tl
4.00 · 22.2%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-57.2799
eV
Raw total energy
-57.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1105_spg14

Decomposition

Tl2Sb Sb Li2Sb

Computed at

2023-06-27 10:11:08.185942

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: agm005684053).

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 agm005684053
data_agm005684053
_cell_length_a     7.40339
_cell_length_b     9.45296
_cell_length_c     7.27395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.56181
_cell_volume       479.67675
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.74274 0.25626 0.83888 1.00000
  Li4 Li 0.75726 0.74374 0.33888 1.00000
  Li5 Li 0.25726 0.74374 0.16112 1.00000
  Li6 Li 0.24274 0.25626 0.66112 1.00000
  Tl1 Tl 0.58447 0.21450 0.34376 1.00000
  Tl2 Tl 0.91553 0.78550 0.84376 1.00000
  Tl3 Tl 0.41553 0.78550 0.65624 1.00000
  Tl4 Tl 0.08447 0.21450 0.15624 1.00000
  Sb1 Sb 0.82815 0.02885 0.55279 1.00000
  Sb2 Sb 0.67185 0.97115 0.05279 1.00000
  Sb3 Sb 0.17185 0.97115 0.44721 1.00000
  Sb4 Sb 0.32815 0.02885 0.94721 1.00000
  Sb5 Sb 0.86438 0.50576 0.13917 1.00000
  Sb6 Sb 0.63562 0.49424 0.63917 1.00000
  Sb7 Sb 0.13562 0.49424 0.86083 1.00000
  Sb8 Sb 0.36438 0.50576 0.36083 1.00000
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