SrHClO
Alexandria ALEXAlex-ID: agm073568993 · Space group: P3_1 (#144)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1829_spg144
SrHClO
2025-01-18 07:54:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073568993).
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 agm073568993
data_agm073568993
_cell_length_a 8.70110
_cell_length_b 8.70110
_cell_length_c 3.99062
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 261.64890
_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 0.19599 0.82414 0.63283 1.00000
Sr2 Sr 0.17586 0.37185 0.96617 1.00000
Sr3 Sr 0.62815 0.80401 0.29950 1.00000
H1 H 0.43972 0.42965 0.46502 1.00000
H2 H 0.57035 0.01006 0.79835 1.00000
H3 H 0.98994 0.56028 0.13168 1.00000
Cl1 Cl 0.81843 0.70970 0.79387 1.00000
Cl2 Cl 0.29030 0.10874 0.12721 1.00000
Cl3 Cl 0.89126 0.18157 0.46054 1.00000
O1 O 0.50044 0.88048 0.79092 1.00000
O2 O 0.11952 0.61996 0.12425 1.00000
O3 O 0.38004 0.49956 0.45759 1.00000
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