Ca4SbCl5
Alexandria ALEXAlex-ID: agm006123762 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_185_spg12
Ca5Sb3Cl CaCl2
2023-10-10 21:13:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006123762).
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 agm006123762
data_agm006123762
_cell_length_a 4.25678
_cell_length_b 8.42796
_cell_length_c 9.27193
_cell_angle_alpha 105.30806
_cell_angle_beta 103.27071
_cell_angle_gamma 89.99999
_cell_volume 311.61859
_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
Ca1 Ca 0.67421 0.12107 0.34842 1.00000
Ca2 Ca 0.00307 0.25660 0.00614 1.00000
Ca3 Ca 0.32579 0.87893 0.65158 1.00000
Ca4 Ca 0.99693 0.74340 0.99386 1.00000
Sb1 Sb 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.16720 0.32797 0.33441 1.00000
Cl2 Cl 0.17076 0.88038 0.34152 1.00000
Cl3 Cl 0.82924 0.11962 0.65848 1.00000
Cl4 Cl 0.50000 0.50000 0.00000 1.00000
Cl5 Cl 0.83280 0.67203 0.66559 1.00000
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