LaPu4S5
Alexandria ALEXAlex-ID: agm057231540 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
La2PuS3 PuS
2025-01-07 02:48:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm057231540).
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 agm057231540
data_agm057231540
_cell_length_a 6.94238
_cell_length_b 6.94238
_cell_length_c 6.94238
_cell_angle_alpha 99.61704
_cell_angle_beta 99.61704
_cell_angle_gamma 131.74956
_cell_volume 227.82799
_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 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.20006 0.39752 0.59758 1.00000
Pu2 Pu 0.39752 0.79994 0.19747 1.00000
Pu3 Pu 0.60248 0.20006 0.80253 1.00000
Pu4 Pu 0.79994 0.60248 0.40242 1.00000
S1 S 0.69125 0.89743 0.58868 1.00000
S2 S 0.89743 0.30875 0.20619 1.00000
S3 S 0.10257 0.69125 0.79381 1.00000
S4 S 0.30875 0.10257 0.41132 1.00000
S5 S 0.50000 0.50000 0.00000 1.00000
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