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Tl2GaSiSe4

Alexandria ALEX

Alex-ID: agm004768752 · Space group: Fddd (#70)

Basic Information

Formula
Tl2GaSiSe4
Alex-ID
agm004768752
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
495.85
ų
Cell a
6.0956
Å
Cell b
7.4453
Å
Cell c
12.3568
Å
α angle
84.21
°
β angle
75.72
°
γ angle
65.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GaSiSe4
Tl
4.00 · 25.0%
Ga
2.00 · 12.5%
Si
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.3946
eV/atom
Corrected total energy
-60.6075
eV
Raw total energy
-60.6075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

TlGaSe2 Tl2SiSe3 Tl3Ga7Se12 Si

Computed at

2022-07-20 20:17:44.181823

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: agm004768752).

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 agm004768752
data_agm004768752
_cell_length_a     6.09562
_cell_length_b     7.44533
_cell_length_c     12.35676
_cell_angle_alpha  84.20505
_cell_angle_beta   75.72057
_cell_angle_gamma  65.83546
_cell_volume       495.84884
_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 0.19349 1.00000 0.61303 1.00000
  Tl2 Tl 0.80651 0.00000 0.38697 1.00000
  Tl3 Tl 0.55651 0.50000 0.88697 1.00000
  Tl4 Tl 0.94349 0.50000 0.11303 1.00000
  Ga1 Ga 0.75000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31628 0.79517 0.10498 1.00000
  Se2 Se 0.21643 0.20483 0.89502 1.00000
  Se3 Se 0.88855 0.79517 0.89502 1.00000
  Se4 Se 0.57874 0.20483 0.10498 1.00000
  Se5 Se 0.43372 0.70483 0.39502 1.00000
  Se6 Se 0.53357 0.29517 0.60498 1.00000
  Se7 Se 0.86145 0.70483 0.60498 1.00000
  Se8 Se 0.17126 0.29517 0.39502 1.00000
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