Ca2CuF8
Alexandria ALEXAlex-ID: agm003527770 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_310_spg12
CaCu2F8 CaF4 CaF2
2022-03-15 05:26:02.821391
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003527770).
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 agm003527770
data_agm003527770
_cell_length_a 4.25508
_cell_length_b 4.80003
_cell_length_c 7.11575
_cell_angle_alpha 109.24566
_cell_angle_beta 107.39697
_cell_angle_gamma 90.00000
_cell_volume 130.15117
_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 0.83354 0.33450 0.66709 1.00000
Ca2 Ca 0.16646 0.66550 0.33291 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
F1 F 0.39951 0.63475 0.79901 1.00000
F2 F 0.61402 0.88335 0.22805 1.00000
F3 F 0.77422 0.76200 0.54844 1.00000
F4 F 0.99747 0.25094 0.99494 1.00000
F5 F 0.22578 0.23800 0.45156 1.00000
F6 F 0.38598 0.11665 0.77195 1.00000
F7 F 0.60049 0.36525 0.20099 1.00000
F8 F 0.00253 0.74906 0.00506 1.00000
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