As4Cl5
Alexandria ALEXAlex-ID: agm005503598 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_12_spg139
AsCl3 As
2023-03-19 12:31:01.205873
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005503598).
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 agm005503598
data_agm005503598
_cell_length_a 7.65370
_cell_length_b 7.65370
_cell_length_c 7.65370
_cell_angle_alpha 92.93984
_cell_angle_beta 92.93984
_cell_angle_gamma 153.82164
_cell_volume 192.65706
_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
As1 As 0.64177 0.00000 0.64177 1.00000
As2 As 0.35823 0.00000 0.35823 1.00000
As3 As 0.00000 0.35823 0.35823 1.00000
As4 As 0.00000 0.64177 0.64177 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.66340 0.33660 0.00000 1.00000
Cl3 Cl 0.33660 0.66340 0.00000 1.00000
Cl4 Cl 0.33660 0.33660 0.67321 1.00000
Cl5 Cl 0.66340 0.66340 0.32679 1.00000
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