Sr5(HCl)2
Alexandria ALEXAlex-ID: agm007245897 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_679_spg46
SrHCl Sr
2024-03-05 06:18:25.879301
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007245897).
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 agm007245897
data_agm007245897
_cell_length_a 10.24653
_cell_length_b 10.24653
_cell_length_c 10.24653
_cell_angle_alpha 136.72482
_cell_angle_beta 110.65849
_cell_angle_gamma 85.36161
_cell_volume 663.56054
_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
Sr1 Sr 0.61717 0.45253 0.14615 1.00000
Sr2 Sr 0.38283 0.52898 0.83536 1.00000
Sr3 Sr 0.80639 0.95253 0.83536 1.00000
Sr4 Sr 0.19361 0.02898 0.14615 1.00000
Sr5 Sr 0.66791 0.21174 0.63431 1.00000
Sr6 Sr 0.33209 0.96640 0.54383 1.00000
Sr7 Sr 0.07743 0.71174 0.54383 1.00000
Sr8 Sr 0.92257 0.46640 0.63431 1.00000
Sr9 Sr 0.87057 0.79197 0.16254 1.00000
Sr10 Sr 0.12943 0.29197 0.92140 1.00000
H1 H 0.64266 0.52718 0.96595 1.00000
H2 H 0.35734 0.32329 0.88453 1.00000
H3 H 0.06123 0.02718 0.88453 1.00000
H4 H 0.93877 0.82329 0.96595 1.00000
Cl1 Cl 0.50000 0.78973 0.28973 1.00000
Cl2 Cl 0.00000 0.28973 0.28973 1.00000
Cl3 Cl 0.69757 0.07253 0.27010 1.00000
Cl4 Cl 0.30243 0.57253 0.37496 1.00000
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