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Tl2GaTeSe4

Alexandria ALEX

Alex-ID: agm004786397 · Space group: C2 (#5)

Basic Information

Formula
Tl2GaTeSe4
Alex-ID
agm004786397
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
240.34
ų
Cell a
7.6339
Å
Cell b
7.7818
Å
Cell c
6.7294
Å
α angle
124.24
°
β angle
123.45
°
γ angle
91.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GaTeSe4
Tl
2.00 · 25.0%
Ga
1.00 · 12.5%
Te
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.2943
eV/atom
Corrected total energy
-27.2206
eV
Raw total energy
-27.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Tl2TeSe3 TlGaSe2 TeSe

Computed at

2022-07-14 08:52:26.608262

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: agm004786397).

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 agm004786397
data_agm004786397
_cell_length_a     7.63394
_cell_length_b     7.78177
_cell_length_c     6.72938
_cell_angle_alpha  124.24093
_cell_angle_beta   123.45196
_cell_angle_gamma  91.59898
_cell_volume       240.33896
_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 0.49393 0.99357 0.98732 1.00000
  Tl2 Tl 0.17011 0.17023 0.34065 1.00000
  Ga1 Ga 0.99120 0.49135 0.98257 1.00000
  Te1 Te 0.75603 0.75605 0.51203 1.00000
  Se1 Se 0.64276 0.51784 0.65487 1.00000
  Se2 Se 0.95821 0.47997 0.32059 1.00000
  Se3 Se 0.36236 0.84076 0.32046 1.00000
  Se4 Se 0.01247 0.13727 0.65561 1.00000
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