CaCrCu2F8
Alexandria ALEXAlex-ID: agm004897809 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_5_spg82
CrCu3F8 CaCrF5 CaCuF4 Cu
2022-12-20 01:15:00.953238
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004897809).
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 agm004897809
data_agm004897809
_cell_length_a 5.35476
_cell_length_b 5.35476
_cell_length_c 6.51743
_cell_angle_alpha 114.25531
_cell_angle_beta 114.25531
_cell_angle_gamma 90.00000
_cell_volume 152.10517
_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
Ca1 Ca 0.75000 0.25000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.25000 0.75000 0.50000 1.00000
F1 F 0.73983 0.85309 0.10292 1.00000
F2 F 0.36309 0.24983 0.10292 1.00000
F3 F 0.61304 0.65893 0.62155 1.00000
F4 F 0.00851 0.96262 0.62155 1.00000
F5 F 0.03738 0.38696 0.37845 1.00000
F6 F 0.34107 0.99149 0.37845 1.00000
F7 F 0.14691 0.63691 0.89708 1.00000
F8 F 0.75017 0.26017 0.89708 1.00000
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