K2TlCd2F7
Alexandria ALEXAlex-ID: agm004591985 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_14_spg139
KCdF3 TlF
2022-06-26 11:37:29.613785
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004591985).
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 agm004591985
data_agm004591985
_cell_length_a 4.48570
_cell_length_b 4.48570
_cell_length_c 11.61107
_cell_angle_alpha 78.84199
_cell_angle_beta 78.84199
_cell_angle_gamma 89.99005
_cell_volume 224.71487
_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
K1 K 0.81235 0.81235 0.37067 1.00000
K2 K 0.18765 0.18765 0.62933 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.60118 0.60118 0.79759 1.00000
Cd2 Cd 0.39882 0.39882 0.20241 1.00000
F1 F 0.50000 0.50000 0.00000 1.00000
F2 F 0.30205 0.30205 0.40081 1.00000
F3 F 0.69795 0.69795 0.59919 1.00000
F4 F 0.90004 0.39946 0.20022 1.00000
F5 F 0.39946 0.90004 0.20022 1.00000
F6 F 0.60054 0.09996 0.79978 1.00000
F7 F 0.09996 0.60054 0.79978 1.00000
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