Cs2Mn3(BrF3)2
Alexandria ALEXAlex-ID: agm009156038 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D6_15_spg14
CsBr MnF2
2025-01-20 20:00:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009156038).
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 agm009156038
data_agm009156038
_cell_length_a 7.47163
_cell_length_b 12.15296
_cell_length_c 7.78513
_cell_angle_alpha 90.00000
_cell_angle_beta 120.37442
_cell_angle_gamma 90.00000
_cell_volume 609.87833
_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 0.32326 0.96483 0.18855 1.00000
Cs2 Cs 0.67674 0.03517 0.81145 1.00000
Cs3 Cs 0.32326 0.53517 0.68855 1.00000
Cs4 Cs 0.67674 0.46483 0.31145 1.00000
Mn1 Mn 0.89074 0.74393 0.14908 1.00000
Mn2 Mn 0.10926 0.24393 0.35092 1.00000
Mn3 Mn 0.00000 0.00000 0.50000 1.00000
Mn4 Mn 0.89074 0.75607 0.64908 1.00000
Mn5 Mn 0.10926 0.25607 0.85092 1.00000
Mn6 Mn 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.26670 0.66619 0.24631 1.00000
Br2 Br 0.26670 0.83381 0.74631 1.00000
Br3 Br 0.73330 0.16619 0.25369 1.00000
Br4 Br 0.73330 0.33381 0.75369 1.00000
F1 F 0.16982 0.30171 0.62834 1.00000
F2 F 0.76466 0.91109 0.51667 1.00000
F3 F 0.94090 0.90824 0.24145 1.00000
F4 F 0.23534 0.08891 0.48333 1.00000
F5 F 0.05910 0.09176 0.75855 1.00000
F6 F 0.05910 0.40824 0.25855 1.00000
F7 F 0.23534 0.41109 0.98333 1.00000
F8 F 0.76466 0.58891 0.01667 1.00000
F9 F 0.16982 0.19829 0.12834 1.00000
F10 F 0.94090 0.59176 0.74145 1.00000
F11 F 0.83018 0.80171 0.87166 1.00000
F12 F 0.83018 0.69829 0.37166 1.00000
