Pu6P5S
Alexandria ALEXAlex-ID: agm003676818 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_30_spg12
Pu6P5S
2022-04-10 02:02:15.027789
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676818).
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 agm003676818
data_agm003676818
_cell_length_a 6.93167
_cell_length_b 6.93127
_cell_length_c 6.93180
_cell_angle_alpha 60.00253
_cell_angle_beta 80.40763
_cell_angle_gamma 70.53079
_cell_volume 271.93672
_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
Pu1 Pu 0.74931 0.08358 0.33357 1.00000
Pu2 Pu 0.25069 0.58285 0.33357 1.00000
Pu3 Pu 0.25016 0.25020 1.00000 1.00000
Pu4 Pu 0.74984 0.74980 0.00000 1.00000
Pu5 Pu 0.74931 0.41715 0.66643 1.00000
Pu6 Pu 0.25069 0.91642 0.66643 1.00000
P1 P 0.50000 0.16611 0.66778 1.00000
P2 P 1.00000 0.33326 0.33349 1.00000
P3 P 0.50000 0.50000 0.00000 1.00000
P4 P 0.00000 0.66674 0.66651 1.00000
P5 P 0.50000 0.83389 0.33222 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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