Ba4C2Cl5
Alexandria ALEXAlex-ID: agm002201831 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_4_spg71
BaC6 Ba BaCl2
2018-07-14 14:02:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201831).
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 agm002201831
data_agm002201831
_cell_length_a 4.60181
_cell_length_b 8.39827
_cell_length_c 10.37671
_cell_angle_alpha 113.87368
_cell_angle_beta 102.81011
_cell_angle_gamma 89.99936
_cell_volume 355.77653
_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
C1 C 0.46498 0.46497 0.92994 1.00000
C2 C 0.53502 0.53503 0.07006 1.00000
Ba1 Ba 0.30856 0.30862 0.61720 1.00000
Ba2 Ba 1.00000 0.27035 0.99999 1.00000
Ba3 Ba 0.69144 0.69138 0.38280 1.00000
Ba4 Ba 0.00000 0.72965 0.00001 1.00000
Cl1 Cl 0.82914 0.07356 0.65833 1.00000
Cl2 Cl 0.17086 0.92644 0.34167 1.00000
Cl3 Cl 0.82915 0.58481 0.65835 1.00000
Cl4 Cl 0.50000 0.00000 0.00000 1.00000
Cl5 Cl 0.17085 0.41519 0.34165 1.00000
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