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LiTl3Se2

Alexandria ALEX

Alex-ID: agm005692826 · Space group: C2/m (#12)

Basic Information

Formula
LiTl3Se2
Alex-ID
agm005692826
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.90
ų
Cell a
4.2916
Å
Cell b
8.9798
Å
Cell c
10.4508
Å
α angle
76.08
°
β angle
78.15
°
γ angle
76.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl3Se2
Li
2.00 · 16.7%
Tl
6.00 · 50.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.5732
eV/atom
Corrected total energy
-38.8663
eV
Raw total energy
-38.8663
eV

Electronic Structure

Indirect band gap
1.1030
eV
Direct band gap
1.3689
eV
DOS at Fermi level
-0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

Tl2Se Li2Se

Computed at

2023-08-22 12:38:19.642055

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: agm005692826).

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 agm005692826
data_agm005692826
_cell_length_a     4.29158
_cell_length_b     8.97981
_cell_length_c     10.45083
_cell_angle_alpha  76.07907
_cell_angle_beta   78.15162
_cell_angle_gamma  76.17499
_cell_volume       374.89663
_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 0.42682 0.49436 0.65200 1.00000
  Li2 Li 0.57318 0.50564 0.34800 1.00000
  Tl1 Tl 0.05510 0.14114 0.74865 1.00000
  Tl2 Tl 0.94490 0.85886 0.25135 1.00000
  Tl3 Tl 0.64683 0.70389 0.00245 1.00000
  Tl4 Tl 0.35317 0.29611 0.99755 1.00000
  Tl5 Tl 0.76171 0.83139 0.64520 1.00000
  Tl6 Tl 0.23829 0.16861 0.35480 1.00000
  Se1 Se 0.85697 0.47663 0.80943 1.00000
  Se2 Se 0.14303 0.52337 0.19057 1.00000
  Se3 Se 0.60553 0.25066 0.53829 1.00000
  Se4 Se 0.39447 0.74934 0.46171 1.00000
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