Ca2UPbS6
Alexandria ALEXAlex-ID: agm004960029 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
U(PbS2)3 US3 CaS
2022-08-02 21:16:59.871531
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960029).
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 agm004960029
data_agm004960029
_cell_length_a 7.02943
_cell_length_b 7.02902
_cell_length_c 7.46777
_cell_angle_alpha 61.92176
_cell_angle_beta 61.92031
_cell_angle_gamma 59.99319
_cell_volume 268.21664
_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 0.52421 0.52418 0.42747 1.00000
Ca2 Ca 0.01104 0.01108 0.96689 1.00000
U1 U 0.32498 0.32495 0.02511 1.00000
Pb1 Pb 0.81147 0.81143 0.56556 1.00000
S1 S 0.57388 0.22271 0.24419 1.00000
S2 S 0.22266 0.95921 0.24416 1.00000
S3 S 0.95919 0.57399 0.24413 1.00000
S4 S 0.40560 0.69902 0.76588 1.00000
S5 S 0.69905 0.12942 0.76593 1.00000
S6 S 0.12951 0.40562 0.76589 1.00000
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