CsCrO3F
Alexandria ALEXAlex-ID: agm005233324 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_41_spg1
CsCr3O8 Cs2Cr2O7 CsO12 Cs2CrF5
2023-05-05 07:25:21.177554
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233324).
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 agm005233324
data_agm005233324
_cell_length_a 5.84872
_cell_length_b 5.84872
_cell_length_c 8.46723
_cell_angle_alpha 70.43580
_cell_angle_beta 70.43580
_cell_angle_gamma 89.72632
_cell_volume 255.27739
_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
Cs1 Cs 0.10389 0.86803 0.75343 1.00000
Cs2 Cs 0.86803 0.10389 0.25343 1.00000
Cr1 Cr 0.63949 0.37488 0.74626 1.00000
Cr2 Cr 0.37488 0.63949 0.24626 1.00000
O1 O 0.31197 0.81303 0.36706 1.00000
O2 O 0.81303 0.31197 0.86706 1.00000
O3 O 0.66566 0.68754 0.12868 1.00000
O4 O 0.68754 0.66566 0.62868 1.00000
O5 O 0.69723 0.21459 0.61633 1.00000
O6 O 0.21459 0.69723 0.11633 1.00000
F1 F 0.32448 0.29921 0.88824 1.00000
F2 F 0.29921 0.32448 0.38824 1.00000
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