CaU(HgS3)2
Alexandria ALEXAlex-ID: agm004960079 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_759_spg155
US3 CaS HgS
2022-08-02 21:32:43.923741
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960079).
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 agm004960079
data_agm004960079
_cell_length_a 6.84318
_cell_length_b 6.84366
_cell_length_c 7.51748
_cell_angle_alpha 62.91876
_cell_angle_beta 62.91290
_cell_angle_gamma 59.99670
_cell_volume 259.35136
_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 0.81615 0.81621 0.55141 1.00000
U1 U 0.31618 0.31616 0.05146 1.00000
Hg1 Hg 0.57474 0.57456 0.27596 1.00000
Hg2 Hg 0.05752 0.05780 0.82721 1.00000
S1 S 0.54520 0.21616 0.29341 1.00000
S2 S 0.21629 0.94511 0.29343 1.00000
S3 S 0.94519 0.54498 0.29361 1.00000
S4 S 0.41604 0.68728 0.80966 1.00000
S5 S 0.68725 0.08707 0.80950 1.00000
S6 S 0.08704 0.41628 0.80954 1.00000
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