LaPuS3
Alexandria ALEXAlex-ID: agm003710104 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1988_spg12
Pu2S3 La2S3
2022-04-18 01:18:41.521065
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710104).
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 agm003710104
data_agm003710104
_cell_length_a 4.74538
_cell_length_b 8.23268
_cell_length_c 7.83838
_cell_angle_alpha 96.55995
_cell_angle_beta 107.61994
_cell_angle_gamma 90.00000
_cell_volume 289.75294
_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
La1 La 0.64178 0.36265 0.28356 1.00000
La2 La 0.35822 0.63735 0.71644 1.00000
Pu1 Pu 0.86995 0.08259 0.73989 1.00000
Pu2 Pu 0.13005 0.91741 0.26011 1.00000
S1 S 0.95150 0.78912 0.90301 1.00000
S2 S 0.04850 0.21088 0.09699 1.00000
S3 S 0.32053 0.96333 0.64105 1.00000
S4 S 0.67947 0.03667 0.35895 1.00000
S5 S 0.16955 0.59033 0.33910 1.00000
S6 S 0.83045 0.40967 0.66090 1.00000
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