Cs2Hf(BrCl2)2
Alexandria ALEXAlex-ID: agm011497933 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_616_spg12
Cs2HfCl6 Cs2HfBr6
2024-04-21 13:41:26.363364
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011497933).
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 agm011497933
data_agm011497933
_cell_length_a 7.70390
_cell_length_b 7.70390
_cell_length_c 7.75212
_cell_angle_alpha 59.72726
_cell_angle_beta 59.72726
_cell_angle_gamma 60.37493
_cell_volume 324.88431
_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 0.74991 0.74991 0.75060 1.00000
Cs2 Cs 0.25009 0.25009 0.24940 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.24408 0.24408 0.75535 1.00000
Br2 Br 0.75592 0.75592 0.24465 1.00000
Cl1 Cl 0.77541 0.22458 0.77559 1.00000
Cl2 Cl 0.77542 0.22459 0.22441 1.00000
Cl3 Cl 0.22459 0.77542 0.22441 1.00000
Cl4 Cl 0.22458 0.77541 0.77559 1.00000
Get direct link