NaCr2InF6
Alexandria ALEXAlex-ID: agm004957331 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_412_spg12
Na3CrF6 CrF2 In InF2
2022-07-23 05:44:38.023969
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957331).
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 agm004957331
data_agm004957331
_cell_length_a 5.92251
_cell_length_b 6.04588
_cell_length_c 5.84152
_cell_angle_alpha 58.85118
_cell_angle_beta 63.56321
_cell_angle_gamma 59.07684
_cell_volume 148.91016
_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 0.77217 0.73097 0.69624 1.00000
Cr1 Cr 0.52366 0.51246 0.45044 1.00000
Cr2 Cr 0.00801 0.01801 0.95308 1.00000
In1 In 0.26749 0.27986 0.20142 1.00000
F1 F 0.71195 0.36228 0.14763 1.00000
F2 F 0.25565 0.83942 0.21199 1.00000
F3 F 0.81585 0.75629 0.25058 1.00000
F4 F 0.36534 0.70152 0.72078 1.00000
F5 F 0.76946 0.14705 0.69837 1.00000
F6 F 0.17201 0.31375 0.68466 1.00000
Get direct link