Tl2GaSiSe4
Alexandria ALEXAlex-ID: agm004768752 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_370_spg70
TlGaSe2 Tl2SiSe3 Tl3Ga7Se12 Si
2022-07-20 20:17:44.181823
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004768752).
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
@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…
# 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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