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Tl12InSe7

Alexandria ALEX

Alex-ID: agm005776910 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl12InSe7
Alex-ID
agm005776910
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
680.92
ų
Cell a
10.2488
Å
Cell b
9.4015
Å
Cell c
9.4015
Å
α angle
107.57
°
β angle
111.31
°
γ angle
111.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12InSe7
Tl
12.00 · 60.0%
In
1.00 · 5.0%
Se
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-61.9834
eV
Raw total energy
-61.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_40_spg148

Decomposition

TlInSe2 In Tl2Se

Computed at

2023-07-16 09:47:34.879703

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: agm005776910).

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 agm005776910
data_agm005776910
_cell_length_a     10.24885
_cell_length_b     9.40147
_cell_length_c     9.40148
_cell_angle_alpha  107.57388
_cell_angle_beta   111.30775
_cell_angle_gamma  111.30775
_cell_volume       680.91969
_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 0.25698 0.56810 0.24039 1.00000
  Tl2 Tl 0.98341 0.24039 0.67230 1.00000
  Tl3 Tl 0.58192 0.72767 0.02831 1.00000
  Tl4 Tl 0.44639 0.02831 0.30064 1.00000
  Tl5 Tl 0.31111 0.32770 0.56810 1.00000
  Tl6 Tl 0.14575 0.69936 0.72767 1.00000
  Tl7 Tl 0.85425 0.30064 0.27233 1.00000
  Tl8 Tl 0.68889 0.67230 0.43190 1.00000
  Tl9 Tl 0.55361 0.97169 0.69936 1.00000
  Tl10 Tl 0.41808 0.27233 0.97169 1.00000
  Tl11 Tl 0.01659 0.75961 0.32770 1.00000
  Tl12 Tl 0.74302 0.43190 0.75961 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.07974 0.74720 0.02419 1.00000
  Se2 Se 0.94445 0.02419 0.27699 1.00000
  Se3 Se 0.66745 0.72301 0.74720 1.00000
  Se4 Se 0.50000 0.00000 0.00000 1.00000
  Se5 Se 0.33255 0.27699 0.25280 1.00000
  Se6 Se 0.05555 0.97581 0.72301 1.00000
  Se7 Se 0.92026 0.25280 0.97581 1.00000
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