Ca2SmPaS6
Alexandria ALEXAlex-ID: agm004960083 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Ca(PaS3)2 Sm2S3 CaS
2022-08-02 21:14:23.897666
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960083).
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 agm004960083
data_agm004960083
_cell_length_a 7.03252
_cell_length_b 7.03238
_cell_length_c 7.42822
_cell_angle_alpha 61.74453
_cell_angle_beta 61.74461
_cell_angle_gamma 59.99755
_cell_volume 266.40159
_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 0.52406 0.52403 0.42786 1.00000
Ca2 Ca 0.01864 0.01869 0.94403 1.00000
Sm1 Sm 0.81566 0.81567 0.55296 1.00000
Pa1 Pa 0.32153 0.32148 0.03550 1.00000
S1 S 0.59151 0.20342 0.25521 1.00000
S2 S 0.20341 0.94986 0.25522 1.00000
S3 S 0.94989 0.59148 0.25523 1.00000
S4 S 0.42625 0.69707 0.76304 1.00000
S5 S 0.69706 0.11359 0.76306 1.00000
S6 S 0.11359 0.42631 0.76308 1.00000
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