AlIn2Cl5
Alexandria ALEXAlex-ID: agm003472087 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_25_spg107
AlIn2Cl5
2022-03-23 12:28:02.579514
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472087).
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 agm003472087
data_agm003472087
_cell_length_a 7.23782
_cell_length_b 7.23777
_cell_length_c 7.17685
_cell_angle_alpha 120.29071
_cell_angle_beta 120.29115
_cell_angle_gamma 89.98873
_cell_volume 263.51840
_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
Al1 Al 0.97941 0.97941 0.95883 1.00000
In1 In 0.20600 0.70598 0.41195 1.00000
In2 In 0.70598 0.20599 0.41195 1.00000
Cl1 Cl 0.81154 0.24990 0.06144 1.00000
Cl2 Cl 0.24982 0.24982 0.06130 1.00000
Cl3 Cl 0.81146 0.81146 0.06128 1.00000
Cl4 Cl 0.24990 0.81154 0.06144 1.00000
Cl5 Cl 0.76289 0.76290 0.52583 1.00000
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