Ca3US6
Alexandria ALEXAlex-ID: agm006018095 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_417_spg146
US3 CaS
2023-09-22 08:08:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018095).
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 agm006018095
data_agm006018095
_cell_length_a 6.97694
_cell_length_b 6.97694
_cell_length_c 7.37180
_cell_angle_alpha 61.75659
_cell_angle_beta 61.75659
_cell_angle_gamma 60.00000
_cell_volume 260.26947
_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 0.35070 0.35070 0.94789 1.00000
Ca2 Ca 0.64053 0.64053 0.07842 1.00000
Ca3 Ca 0.14980 0.14980 0.55061 1.00000
U1 U 0.84182 0.84182 0.47454 1.00000
S1 S 0.95966 0.58737 0.24935 1.00000
S2 S 0.20361 0.95966 0.24935 1.00000
S3 S 0.58737 0.20361 0.24935 1.00000
S4 S 0.04819 0.47420 0.73350 1.00000
S5 S 0.74412 0.04819 0.73350 1.00000
S6 S 0.47420 0.74412 0.73350 1.00000
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