NaCa2NiF8
Alexandria ALEXAlex-ID: agm004910491 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
CaNi2F6 Na2NiF6 CaF2
2023-01-08 19:24:30.489201
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004910491).
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 agm004910491
data_agm004910491
_cell_length_a 4.98006
_cell_length_b 5.03761
_cell_length_c 6.99880
_cell_angle_alpha 89.99563
_cell_angle_beta 90.00334
_cell_angle_gamma 90.71070
_cell_volume 175.56951
_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
Na1 Na 0.00000 0.00000 0.50000 1.00000
Ca1 Ca 0.49998 0.49998 0.75239 1.00000
Ca2 Ca 0.50002 0.50002 0.24761 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
F1 F 0.18645 0.82055 0.20078 1.00000
F2 F 0.72525 0.71864 0.99998 1.00000
F3 F 0.81349 0.17941 0.20073 1.00000
F4 F 0.81355 0.17945 0.79922 1.00000
F5 F 0.27475 0.28136 0.00002 1.00000
F6 F 0.18651 0.82059 0.79927 1.00000
F7 F 0.69499 0.68688 0.50002 1.00000
F8 F 0.30501 0.31312 0.49998 1.00000
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