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Tl4SeI

Alexandria ALEX

Alex-ID: agm003753552 · Space group: C2/c (#15)

Basic Information

Formula
Tl4SeI
Alex-ID
agm003753552
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
460.63
ų
Cell a
9.8575
Å
Cell b
6.3831
Å
Cell c
9.4055
Å
α angle
95.35
°
β angle
111.39
°
γ angle
118.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4SeI
Tl
8.00 · 66.7%
Se
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.2989
eV/atom
Corrected total energy
-32.5979
eV
Raw total energy
-32.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2123_spg15

Decomposition

Tl6SeI4 Tl2Se Tl

Computed at

2022-04-19 03:26:25.360424

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: agm003753552).

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 agm003753552
data_agm003753552
_cell_length_a     9.85754
_cell_length_b     6.38314
_cell_length_c     9.40547
_cell_angle_alpha  95.34839
_cell_angle_beta   111.38670
_cell_angle_gamma  118.01256
_cell_volume       460.63353
_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 0.21205 0.10309 0.58375 1.00000
  Tl2 Tl 0.03307 0.82720 0.12684 1.00000
  Tl3 Tl 0.12830 0.51933 0.41625 1.00000
  Tl4 Tl 0.40622 0.70036 0.87316 1.00000
  Tl5 Tl 0.78795 0.89691 0.41625 1.00000
  Tl6 Tl 0.87170 0.48067 0.58375 1.00000
  Tl7 Tl 0.96693 0.17280 0.87316 1.00000
  Tl8 Tl 0.59378 0.29964 0.12684 1.00000
  Se1 Se 0.82360 0.07360 0.14720 1.00000
  Se2 Se 0.17640 0.92640 0.85280 1.00000
  I1 I 0.35769 0.60769 0.21539 1.00000
  I2 I 0.64231 0.39231 0.78461 1.00000
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