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Tl11Se5I

Alexandria ALEX

Alex-ID: agm005582166 · Space group: C2/m (#12)

Basic Information

Formula
Tl11Se5I
Alex-ID
agm005582166
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.55
ų
Cell a
7.4323
Å
Cell b
9.5128
Å
Cell c
9.5128
Å
α angle
93.80
°
β angle
108.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl11Se5I
Tl
11.00 · 64.7%
Se
5.00 · 29.4%
I
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-50.8529
eV
Raw total energy
-50.8529
eV

Electronic Structure

Indirect band gap
0.1961
eV
Direct band gap
0.3776
eV
DOS at Fermi level
0.0204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_19_spg12

Decomposition

Tl6SeI4 Tl2Se

Computed at

2023-06-08 21:36:44.309609

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: agm005582166).

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 agm005582166
data_agm005582166
_cell_length_a     7.43234
_cell_length_b     9.51280
_cell_length_c     9.51279
_cell_angle_alpha  93.79638
_cell_angle_beta   108.00054
_cell_angle_gamma  108.00054
_cell_volume       598.54674
_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
  Tl1 Tl 0.41626 0.69090 0.69090 1.00000
  Tl2 Tl 0.58374 0.30910 0.30910 1.00000
  Tl3 Tl 0.73300 0.17435 0.68201 1.00000
  Tl4 Tl 0.26700 0.82565 0.31799 1.00000
  Tl5 Tl 0.26700 0.31799 0.82565 1.00000
  Tl6 Tl 0.73300 0.68201 0.17435 1.00000
  Tl7 Tl 0.50000 0.00000 0.00000 1.00000
  Tl8 Tl 0.88085 0.80670 0.56797 1.00000
  Tl9 Tl 0.11915 0.19330 0.43203 1.00000
  Tl10 Tl 0.11915 0.43203 0.19330 1.00000
  Tl11 Tl 0.88085 0.56797 0.80670 1.00000
  Se1 Se 0.69065 0.02082 0.36811 1.00000
  Se2 Se 0.30935 0.97918 0.63189 1.00000
  Se3 Se 0.30935 0.63189 0.97918 1.00000
  Se4 Se 0.69065 0.36811 0.02082 1.00000
  Se5 Se 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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