Tl2BiAuSe4
Alexandria ALEXAlex-ID: agm004761985 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_11_spg121
TlBiSe2 TlAuSe Se
2022-07-20 11:40:28.292332
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004761985).
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
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# CIF generated by HEAS from Alexandria entry agm004761985
data_agm004761985
_cell_length_a 6.86753
_cell_length_b 6.66250
_cell_length_c 6.66250
_cell_angle_alpha 74.59597
_cell_angle_beta 58.97666
_cell_angle_gamma 58.97666
_cell_volume 223.86874
_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 0.50000 0.50000 1.00000
Tl2 Tl 0.50000 0.50000 0.50000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.07567 0.36994 0.00000 1.00000
Se2 Se 0.92433 1.00000 0.63006 1.00000
Se3 Se 0.55439 0.00000 0.36994 1.00000
Se4 Se 0.44561 0.63006 1.00000 1.00000
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