Na3CrF6
Alexandria ALEXAlex-ID: agm062298282 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_17_spg148
Na3CrF6
2024-11-01 18:46:28.803069
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062298282).
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
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# CIF generated by HEAS from Alexandria entry agm062298282
data_agm062298282
_cell_length_a 6.53945
_cell_length_b 6.53945
_cell_length_c 6.53945
_cell_angle_alpha 91.40573
_cell_angle_beta 91.40573
_cell_angle_gamma 91.40573
_cell_volume 279.39891
_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 0.25245 0.06380 0.56098 1.00000
Na2 Na 0.56098 0.25245 0.06380 1.00000
Na3 Na 0.93620 0.43902 0.74755 1.00000
Na4 Na 0.06380 0.56098 0.25245 1.00000
Na5 Na 0.43902 0.74755 0.93620 1.00000
Na6 Na 0.74755 0.93620 0.43902 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.50000 1.00000
F1 F 0.93154 0.06375 0.71631 1.00000
F2 F 0.28369 0.06846 0.93625 1.00000
F3 F 0.54690 0.21552 0.41984 1.00000
F4 F 0.93625 0.28369 0.06846 1.00000
F5 F 0.21552 0.41984 0.54690 1.00000
F6 F 0.58016 0.45310 0.78448 1.00000
F7 F 0.41984 0.54690 0.21552 1.00000
F8 F 0.78448 0.58016 0.45310 1.00000
F9 F 0.06375 0.71631 0.93154 1.00000
F10 F 0.45310 0.78448 0.58016 1.00000
F11 F 0.71631 0.93154 0.06375 1.00000
F12 F 0.06846 0.93625 0.28369 1.00000
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