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Tl3Se4

Alexandria ALEX

Alex-ID: agm005488236 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3Se4
Alex-ID
agm005488236
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.55
ų
Cell a
13.5419
Å
Cell b
13.5419
Å
Cell c
13.5419
Å
α angle
163.28
°
β angle
163.28
°
γ angle
23.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Se4
Tl
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-21.2110
eV
Raw total energy
-21.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_118_spg139

Decomposition

Tl2Se5 Tl2Se

Computed at

2023-03-18 02:28:38.175435

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: agm005488236).

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 agm005488236
data_agm005488236
_cell_length_a     13.54190
_cell_length_b     13.54190
_cell_length_c     13.54190
_cell_angle_alpha  163.27764
_cell_angle_beta   163.27764
_cell_angle_gamma  23.73448
_cell_volume       205.55181
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.70876 0.70876 0.00000 1.00000
  Tl3 Tl 0.29124 0.29124 0.00000 1.00000
  Se1 Se 0.88221 0.88221 0.00000 1.00000
  Se2 Se 0.11779 0.11779 0.00000 1.00000
  Se3 Se 0.59968 0.59968 0.00000 1.00000
  Se4 Se 0.40032 0.40032 0.00000 1.00000
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