Ca4C2Cl5
Alexandria ALEXAlex-ID: agm005669998 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_167_spg12
Ca3C3Cl2 Ca CaCl2
2023-06-21 11:41:58.302069
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669998).
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 agm005669998
data_agm005669998
_cell_length_a 3.96030
_cell_length_b 7.62519
_cell_length_c 9.35570
_cell_angle_alpha 107.66342
_cell_angle_beta 102.21918
_cell_angle_gamma 89.99999
_cell_volume 262.47908
_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 0.67779 0.64563 0.35557 1.00000
Ca2 Ca 0.00109 0.72434 0.00217 1.00000
Ca3 Ca 0.32221 0.35437 0.64443 1.00000
Ca4 Ca 0.99891 0.27566 0.99783 1.00000
C1 C 0.53728 0.52654 0.07455 1.00000
C2 C 0.46272 0.47346 0.92545 1.00000
Cl1 Cl 0.16373 0.88096 0.32747 1.00000
Cl2 Cl 0.83627 0.11904 0.67253 1.00000
Cl3 Cl 0.16813 0.37235 0.33626 1.00000
Cl4 Cl 0.50000 0.00000 0.00000 1.00000
Cl5 Cl 0.83187 0.62765 0.66374 1.00000
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