Cs2TlCu
Alexandria ALEXAlex-ID: agm005490356 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_317_spg122
Cs CsTl Cu
2023-03-20 10:01:14.035175
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490356).
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 agm005490356
data_agm005490356
_cell_length_a 10.11858
_cell_length_b 10.11858
_cell_length_c 10.11858
_cell_angle_alpha 93.64013
_cell_angle_beta 93.64013
_cell_angle_gamma 150.81160
_cell_volume 488.93645
_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
Cs1 Cs 0.62500 0.30508 0.18008 1.00000
Cs2 Cs 0.12500 0.44492 0.81992 1.00000
Cs3 Cs 0.69492 0.87500 0.31992 1.00000
Cs4 Cs 0.55508 0.37500 0.68008 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.25000 0.75000 0.50000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.75000 0.25000 0.50000 1.00000
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