ZrMnBr
Alexandria ALEXAlex-ID: agm005677983 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_317_spg166
Zr6MnBr14 ZrMn2 ZrBr
2023-06-17 20:27:36.567807
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677983).
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 agm005677983
data_agm005677983
_cell_length_a 3.69914
_cell_length_b 3.69914
_cell_length_c 11.58018
_cell_angle_alpha 90.21543
_cell_angle_beta 98.97184
_cell_angle_gamma 120.00200
_cell_volume 134.92747
_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
Zr1 Zr 0.89186 0.44397 0.33583 1.00000
Zr2 Zr 0.10814 0.55603 0.66417 1.00000
Mn1 Mn 0.31955 0.15952 0.47907 1.00000
Mn2 Mn 0.68045 0.84048 0.52093 1.00000
Br1 Br 0.55203 0.27993 0.83196 1.00000
Br2 Br 0.44797 0.72007 0.16804 1.00000
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