BaHClF2
Alexandria ALEXAlex-ID: agm007609741 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1542_spg63
BaH6F8 BaClF BaCl2
2024-03-16 08:01:19.447440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007609741).
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
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# CIF generated by HEAS from Alexandria entry agm007609741
data_agm007609741
_cell_length_a 7.84009
_cell_length_b 7.84009
_cell_length_c 4.65779
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.27494
_cell_volume 179.10494
_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
Ba1 Ba 0.61989 0.38011 0.25000 1.00000
Ba2 Ba 0.38011 0.61989 0.75000 1.00000
H1 H 0.94233 0.05767 0.25000 1.00000
H2 H 0.05767 0.94233 0.75000 1.00000
Cl1 Cl 0.22983 0.77017 0.25000 1.00000
Cl2 Cl 0.77017 0.22983 0.75000 1.00000
F1 F 0.83354 0.72038 0.75000 1.00000
F2 F 0.27962 0.16646 0.75000 1.00000
F3 F 0.72038 0.83354 0.25000 1.00000
F4 F 0.16646 0.27962 0.25000 1.00000
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