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LiTl2(SbSe3)2

Alexandria ALEX

Alex-ID: agm004584381 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiTl2(SbSe3)2
Alex-ID
agm004584381
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.21
ų
Cell a
7.0507
Å
Cell b
7.0507
Å
Cell c
7.4500
Å
α angle
99.49
°
β angle
99.49
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2(SbSe3)2
Li
1.00 · 9.1%
Tl
2.00 · 18.2%
Sb
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.3470
eV/atom
Corrected total energy
-39.6516
eV
Raw total energy
-39.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TlSbSe2 Li2Se Se

Computed at

2022-06-24 03:31:43.216068

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: agm004584381).

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 agm004584381
data_agm004584381
_cell_length_a     7.05068
_cell_length_b     7.05068
_cell_length_c     7.45002
_cell_angle_alpha  99.49014
_cell_angle_beta   99.49014
_cell_angle_gamma  120.43810
_cell_volume       301.20611
_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 0.00000 0.50000 1.00000
  Tl1 Tl 0.83667 0.16333 0.00000 1.00000
  Tl2 Tl 0.16333 0.83667 0.00000 1.00000
  Sb1 Sb 0.32890 0.67110 0.50000 1.00000
  Sb2 Sb 0.67110 0.32890 0.50000 1.00000
  Se1 Se 0.74214 0.74214 0.72074 1.00000
  Se2 Se 0.07883 0.40959 0.72402 1.00000
  Se3 Se 0.25786 0.25786 0.27926 1.00000
  Se4 Se 0.40959 0.07883 0.72402 1.00000
  Se5 Se 0.92117 0.59041 0.27598 1.00000
  Se6 Se 0.59041 0.92117 0.27598 1.00000
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