Navigation

HEAS Data Platform · Materials Science Database

LiTl2Sb

Alexandria ALEX

Alex-ID: agm005677392 · Space group: Cm (#8)

Basic Information

Formula
LiTl2Sb
Alex-ID
agm005677392
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
226.01
ų
Cell a
4.9021
Å
Cell b
6.1723
Å
Cell c
8.9797
Å
α angle
66.15
°
β angle
74.16
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2Sb
Li
2.00 · 25.0%
Tl
4.00 · 50.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.1404
eV/atom
Corrected total energy
-22.6609
eV
Raw total energy
-22.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
3.0959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9243_spg8

Decomposition

Tl5Sb Tl2Sb Li2Sb

Computed at

2023-07-12 06:13:08.625547

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: agm005677392).

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 agm005677392
data_agm005677392
_cell_length_a     4.90214
_cell_length_b     6.17227
_cell_length_c     8.97973
_cell_angle_alpha  66.14697
_cell_angle_beta   74.15975
_cell_angle_gamma  66.60235
_cell_volume       226.00930
_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 0.02346 0.81206 0.14103 1.00000
  Li2 Li 0.53584 0.96765 0.96068 1.00000
  Tl1 Tl 0.21361 0.23692 0.33585 1.00000
  Tl2 Tl 0.81712 0.83614 0.52962 1.00000
  Tl3 Tl 0.47311 0.38038 0.67341 1.00000
  Tl4 Tl 0.79899 0.43372 0.96830 1.00000
  Sb1 Sb 0.15236 0.90027 0.79501 1.00000
  Sb2 Sb 0.52767 0.64940 0.29527 1.00000
Get direct link