NaZrBr5
Alexandria ALEXAlex-ID: agm005752955 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_522_spg71
Na2ZrBr6 ZrBr4
2023-07-14 13:40:31.580366
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752955).
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 agm005752955
data_agm005752955
_cell_length_a 5.38276
_cell_length_b 7.60613
_cell_length_c 7.60613
_cell_angle_alpha 71.90025
_cell_angle_beta 69.27743
_cell_angle_gamma 69.27744
_cell_volume 266.22686
_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
Na1 Na 0.00383 0.00000 0.00000 1.00000
Zr1 Zr 0.50455 0.50000 0.50000 1.00000
Br1 Br 0.73916 0.26556 0.26556 1.00000
Br2 Br 0.00450 0.50000 0.50000 1.00000
Br3 Br 0.27029 0.73444 0.73444 1.00000
Br4 Br 0.50418 0.20445 0.79555 1.00000
Br5 Br 0.50418 0.79555 0.20445 1.00000
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