Cs2TlCu2F7
Alexandria ALEXAlex-ID: agm004592014 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_13_spg12
TlCuF3 Cs2CuF4
2022-06-26 11:45:27.531260
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004592014).
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 agm004592014
data_agm004592014
_cell_length_a 4.26866
_cell_length_b 4.26866
_cell_length_c 11.79688
_cell_angle_alpha 79.52082
_cell_angle_beta 79.52082
_cell_angle_gamma 90.00197
_cell_volume 207.72407
_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 0.81605 0.81605 0.36595 1.00000
Cs2 Cs 0.18395 0.18395 0.63405 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.58858 0.58858 0.82314 1.00000
Cu2 Cu 0.41142 0.41142 0.17686 1.00000
F1 F 0.50000 0.50000 0.00000 1.00000
F2 F 0.32341 0.32341 0.35130 1.00000
F3 F 0.67659 0.67659 0.64870 1.00000
F4 F 0.91041 0.41017 0.17831 1.00000
F5 F 0.41017 0.91041 0.17831 1.00000
F6 F 0.58983 0.08959 0.82169 1.00000
F7 F 0.08959 0.58983 0.82169 1.00000
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