Cs3(BAs2)2
Alexandria ALEXAlex-ID: agm003340802 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_317_spg15
Cs2As3 B6As CsAs
2022-01-27 00:17:05.456422
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340802).
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 agm003340802
data_agm003340802
_cell_length_a 6.77511
_cell_length_b 9.28492
_cell_length_c 9.28492
_cell_angle_alpha 65.25114
_cell_angle_beta 80.33046
_cell_angle_gamma 80.33046
_cell_volume 519.77712
_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 0.94595 0.99437 0.23252 1.00000
Cs2 Cs 0.55405 0.76748 0.00563 1.00000
Cs3 Cs 0.05405 0.00563 0.76748 1.00000
Cs4 Cs 0.44595 0.23252 0.99437 1.00000
Cs5 Cs 0.25000 0.57322 0.42678 1.00000
Cs6 Cs 0.75000 0.42678 0.57322 1.00000
B1 B 0.52051 0.17109 0.37094 1.00000
B2 B 0.97949 0.62906 0.82891 1.00000
B3 B 0.47949 0.82891 0.62906 1.00000
B4 B 0.02051 0.37094 0.17109 1.00000
As1 As 0.42808 0.94528 0.38468 1.00000
As2 As 0.07192 0.61532 0.05472 1.00000
As3 As 0.57192 0.05472 0.61532 1.00000
As4 As 0.92808 0.38468 0.94528 1.00000
As5 As 0.19345 0.22611 0.36769 1.00000
As6 As 0.30655 0.63231 0.77389 1.00000
As7 As 0.80655 0.77389 0.63231 1.00000
As8 As 0.69345 0.36769 0.22611 1.00000
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