AuCl2F
Alexandria ALEXAlex-ID: agm005704867 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_927_spg12
AuClF2 AuCl3
2023-07-12 01:38:46.220504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704867).
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 agm005704867
data_agm005704867
_cell_length_a 4.30498
_cell_length_b 3.77469
_cell_length_c 6.42520
_cell_angle_alpha 81.11904
_cell_angle_beta 109.10083
_cell_angle_gamma 89.97438
_cell_volume 97.33263
_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
Au1 Au 0.40530 0.37513 0.70339 1.00000
Cl1 Cl 0.26819 0.02242 0.42184 1.00000
Cl2 Cl 0.54241 0.72776 0.98504 1.00000
F1 F 0.90515 0.37508 0.70291 1.00000
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