U2Tl2ZnSe6
Alexandria ALEXAlex-ID: agm004584339 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
U2(TlSe2)3 U4TlSe8 UTl2Se3 ZnSe
2022-06-25 06:37:45.764698
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004584339).
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 agm004584339
data_agm004584339
_cell_length_a 7.19012
_cell_length_b 7.19012
_cell_length_c 8.21589
_cell_angle_alpha 97.65408
_cell_angle_beta 97.65408
_cell_angle_gamma 122.37269
_cell_volume 344.76038
_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
U1 U 0.33330 0.66670 0.50000 1.00000
U2 U 0.66670 0.33330 0.50000 1.00000
Tl1 Tl 0.83721 0.16279 0.00000 1.00000
Tl2 Tl 0.16279 0.83721 0.00000 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.76212 0.76212 0.67778 1.00000
Se2 Se 0.06336 0.41604 0.70683 1.00000
Se3 Se 0.23788 0.23788 0.32222 1.00000
Se4 Se 0.41604 0.06336 0.70683 1.00000
Se5 Se 0.93664 0.58396 0.29317 1.00000
Se6 Se 0.58396 0.93664 0.29317 1.00000
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