Pu3P2S
Alexandria ALEXAlex-ID: agm030851848 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2988_spg70
Pu3P2S
2025-04-15 08:10:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030851848).
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 agm030851848
data_agm030851848
_cell_length_a 13.25485
_cell_length_b 12.63690
_cell_length_c 6.92203
_cell_angle_alpha 79.48889
_cell_angle_beta 69.61632
_cell_angle_gamma 30.89479
_cell_volume 541.46971
_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 0.66688 0.16655 0.83229 1.00000
Pu2 Pu 0.16655 0.66688 0.33428 1.00000
Pu3 Pu 0.58312 0.08345 0.41771 1.00000
Pu4 Pu 0.08345 0.58312 0.91572 1.00000
Pu5 Pu 0.50100 0.99900 0.99900 1.00000
Pu6 Pu 0.99900 0.50100 0.50100 1.00000
Pu7 Pu 0.91572 0.41771 0.08345 1.00000
Pu8 Pu 0.41771 0.91572 0.58312 1.00000
Pu9 Pu 0.33428 0.83229 0.16655 1.00000
Pu10 Pu 0.83229 0.33428 0.66688 1.00000
Pu11 Pu 0.74900 0.25100 0.25100 1.00000
Pu12 Pu 0.25100 0.74900 0.74900 1.00000
P1 P 0.00029 0.00029 0.49971 1.00000
P2 P 0.41647 0.41647 0.58353 1.00000
P3 P 0.83353 0.83353 0.66647 1.00000
P4 P 0.24971 0.24971 0.75029 1.00000
P5 P 0.75029 0.75029 0.24971 1.00000
P6 P 0.66647 0.66647 0.83353 1.00000
P7 P 0.58353 0.58353 0.41647 1.00000
P8 P 0.49971 0.49971 0.00029 1.00000
S1 S 0.91669 0.91669 0.08331 1.00000
S2 S 0.33331 0.33331 0.16669 1.00000
S3 S 0.16669 0.16669 0.33331 1.00000
S4 S 0.08331 0.08331 0.91669 1.00000
