U5As5S
Alexandria ALEXAlex-ID: agm003673396 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_41_spg12
U5AsS4 UAs U3As4
2022-04-09 18:27:09.202908
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673396).
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 agm003673396
data_agm003673396
_cell_length_a 5.66524
_cell_length_b 7.01972
_cell_length_c 7.97852
_cell_angle_alpha 106.74312
_cell_angle_beta 90.00000
_cell_angle_gamma 113.79863
_cell_volume 275.54828
_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
U1 U 0.83927 0.67854 0.16662 1.00000
U2 U 0.83654 0.67308 0.67020 1.00000
U3 U 0.50000 0.00000 0.00000 1.00000
U4 U 0.16346 0.32692 0.32980 1.00000
U5 U 0.16073 0.32146 0.83338 1.00000
As1 As 0.66918 0.33837 0.33573 1.00000
As2 As 0.66497 0.32995 0.82840 1.00000
As3 As 0.00000 0.00000 0.50000 1.00000
As4 As 0.33503 0.67005 0.17160 1.00000
As5 As 0.33082 0.66163 0.66427 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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