CaAc2US6
Alexandria ALEXAlex-ID: agm004960086 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Ac2US5 CaS
2022-08-02 21:28:00.746611
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960086).
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 agm004960086
data_agm004960086
_cell_length_a 7.32277
_cell_length_b 7.31799
_cell_length_c 7.53222
_cell_angle_alpha 60.94996
_cell_angle_beta 60.96356
_cell_angle_gamma 59.98641
_cell_volume 289.44135
_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
Ca1 Ca 0.81379 0.81314 0.55924 1.00000
Ac1 Ac 0.52981 0.53062 0.41021 1.00000
Ac2 Ac 0.02687 0.02635 0.91982 1.00000
U1 U 0.31867 0.31774 0.04522 1.00000
S1 S 0.59222 0.18629 0.26069 1.00000
S2 S 0.18516 0.96117 0.26080 1.00000
S3 S 0.96052 0.59340 0.25991 1.00000
S4 S 0.44283 0.67952 0.76662 1.00000
S5 S 0.68001 0.11158 0.76616 1.00000
S6 S 0.11173 0.44179 0.76653 1.00000
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