CsCCl3
Alexandria ALEXAlex-ID: agm004472003 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6_spg140
CCl4 C CsCl
2017-09-09 14:22:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004472003).
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 agm004472003
data_agm004472003
_cell_length_a 6.72666
_cell_length_b 6.72666
_cell_length_c 7.24848
_cell_angle_alpha 62.35419
_cell_angle_beta 62.35419
_cell_angle_gamma 90.00000
_cell_volume 247.48802
_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
Cs1 Cs 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
C2 C 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.20549 0.20549 0.58903 1.00000
Cl2 Cl 0.79451 0.79451 0.41097 1.00000
Cl3 Cl 0.26562 0.26562 0.00000 1.00000
Cl4 Cl 0.73438 0.73438 0.00000 1.00000
Cl5 Cl 0.73438 0.26562 0.00000 1.00000
Cl6 Cl 0.26562 0.73438 0.00000 1.00000
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