Na8HBr4Cl3
Alexandria ALEXAlex-ID: agm004714904 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
NaBr NaH NaCl
2022-07-07 21:20:51.227722
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714904).
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 agm004714904
data_agm004714904
_cell_length_a 8.19971
_cell_length_b 8.20487
_cell_length_c 8.20130
_cell_angle_alpha 119.98277
_cell_angle_beta 119.99359
_cell_angle_gamma 90.00000
_cell_volume 390.29474
_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 0.23901 0.73073 0.99186 1.00000
Na2 Na 0.23955 0.73137 0.47910 1.00000
Na3 Na 0.25437 0.26330 0.50874 1.00000
Na4 Na 0.75286 0.73073 0.99186 1.00000
Na5 Na 0.24714 0.26927 0.00814 1.00000
Na6 Na 0.74563 0.73670 0.49126 1.00000
Na7 Na 0.76045 0.26863 0.52090 1.00000
Na8 Na 0.76099 0.26927 0.00814 1.00000
H1 H 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.50000 0.50000 0.50000 1.00000
Cl3 Cl 0.00000 0.50000 0.50000 1.00000
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