K2Mn(BrCl2)2
Alexandria ALEXAlex-ID: agm004565477 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_166_spg139
K2MnCl6 K2MnBr6
2022-06-19 11:57:59.526002
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565477).
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 agm004565477
data_agm004565477
_cell_length_a 7.14132
_cell_length_b 7.14132
_cell_length_c 7.14132
_cell_angle_alpha 89.89598
_cell_angle_beta 120.06007
_cell_angle_gamma 120.06007
_cell_volume 257.29177
_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
K1 K 0.50000 0.75000 0.25000 1.00000
K2 K 0.50000 0.25000 0.75000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Br1 Br 1.00000 0.75512 0.75512 1.00000
Br2 Br 0.00000 0.24488 0.24488 1.00000
Cl1 Cl 0.00000 0.77364 0.22636 1.00000
Cl2 Cl 0.54728 0.77364 0.77364 1.00000
Cl3 Cl 0.00000 0.22636 0.77364 1.00000
Cl4 Cl 0.45272 0.22636 0.22636 1.00000
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