PmTm(PuS2)2
Alexandria ALEXAlex-ID: agm044429462 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_272_spg15
PmPuS2 TmPuS2
2024-11-09 02:34:08.802419
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044429462).
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 agm044429462
data_agm044429462
_cell_length_a 7.90082
_cell_length_b 7.90082
_cell_length_c 7.90082
_cell_angle_alpha 120.15458
_cell_angle_beta 119.94267
_cell_angle_gamma 89.91590
_cell_volume 348.48092
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Pm2 Pm 0.00000 0.50000 0.50000 1.00000
Tm1 Tm 0.00000 0.50000 0.00000 1.00000
Tm2 Tm 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.50000 0.00000 0.50000 1.00000
Pu3 Pu 0.50000 0.00000 0.00000 1.00000
Pu4 Pu 0.50000 0.50000 0.50000 1.00000
S1 S 0.75390 0.75909 0.50519 1.00000
S2 S 0.75390 0.24871 0.99481 1.00000
S3 S 0.24610 0.75129 0.00519 1.00000
S4 S 0.24610 0.24091 0.49481 1.00000
S5 S 0.75865 0.75184 0.00681 1.00000
S6 S 0.24503 0.75184 0.49319 1.00000
S7 S 0.75497 0.24816 0.50681 1.00000
S8 S 0.24135 0.24816 0.99319 1.00000
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