CaCr2F12
Alexandria ALEXAlex-ID: agm005275036 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C12_62_spg2
CaCr2F12
2024-10-20 00:22:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005275036).
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 agm005275036
data_agm005275036
_cell_length_a 5.33817
_cell_length_b 5.29772
_cell_length_c 9.53365
_cell_angle_alpha 94.95204
_cell_angle_beta 87.87821
_cell_angle_gamma 120.56747
_cell_volume 231.27109
_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 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.83531 0.13244 0.73654 1.00000
Cr2 Cr 0.16469 0.86756 0.26346 1.00000
F1 F 0.10148 0.08664 0.64645 1.00000
F2 F 0.42796 0.82873 0.14273 1.00000
F3 F 0.55646 0.85121 0.62937 1.00000
F4 F 0.87245 0.58111 0.14077 1.00000
F5 F 0.85229 0.40826 0.64282 1.00000
F6 F 0.19627 0.13580 0.13918 1.00000
F7 F 0.44354 0.14879 0.37063 1.00000
F8 F 0.12755 0.41889 0.85923 1.00000
F9 F 0.89852 0.91336 0.35355 1.00000
F10 F 0.57204 0.17127 0.85727 1.00000
F11 F 0.14771 0.59174 0.35718 1.00000
F12 F 0.80373 0.86420 0.86082 1.00000
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