Ca3NiF8
Alexandria ALEXAlex-ID: agm005996522 · Space group: C222 (#21)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_11_spg21
CaNi2F6 CaF2
2023-09-08 01:28:47.460715
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996522).
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 agm005996522
data_agm005996522
_cell_length_a 6.06169
_cell_length_b 6.06169
_cell_length_c 6.58611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.31831
_cell_volume 208.90297
_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 0.00000 0.50000 0.25986 1.00000
Ca2 Ca 0.50000 0.50000 0.00000 1.00000
Ca3 Ca 0.50000 0.00000 0.74014 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
F1 F 0.69607 0.30393 0.50000 1.00000
F2 F 0.71536 0.28464 0.00000 1.00000
F3 F 0.69531 0.75432 0.72942 1.00000
F4 F 0.75432 0.69531 0.27058 1.00000
F5 F 0.24568 0.30469 0.27058 1.00000
F6 F 0.30469 0.24568 0.72942 1.00000
F7 F 0.28464 0.71536 0.00000 1.00000
F8 F 0.30393 0.69607 0.50000 1.00000
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