Ca2FeF9
Alexandria ALEXAlex-ID: agm101528258 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_695_spg6
CaF4 CaFeF5
2025-05-19 12:57:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101528258).
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 agm101528258
data_agm101528258
_cell_length_a 3.66653
_cell_length_b 7.00195
_cell_length_c 8.15919
_cell_angle_alpha 121.26917
_cell_angle_beta 90.00921
_cell_angle_gamma 89.98924
_cell_volume 179.04189
_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 0.29154 0.28749 0.70893 1.00000
Ca2 Ca 0.79135 0.64698 0.23339 1.00000
Fe1 Fe 0.79265 0.00093 0.95548 1.00000
F1 F 0.79127 0.26908 0.51670 1.00000
F2 F 0.79142 0.54596 0.77594 1.00000
F3 F 0.29138 0.49605 0.03223 1.00000
F4 F 0.29243 0.91358 0.87543 1.00000
F5 F 0.29116 0.65256 0.43749 1.00000
F6 F 0.79193 0.87194 0.10765 1.00000
F7 F 0.79185 0.28708 0.16655 1.00000
F8 F 0.29115 0.91845 0.41449 1.00000
F9 F 0.79187 0.10991 0.77572 1.00000
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