KPuBeS3
Alexandria ALEXAlex-ID: agm005035441 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_1_spg11
KPuS2 BeS
2022-07-05 12:14:20.844986
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035441).
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 agm005035441
data_agm005035441
_cell_length_a 3.90179
_cell_length_b 8.93890
_cell_length_c 9.07087
_cell_angle_alpha 106.42357
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 303.46266
_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
K1 K 0.25000 0.19423 0.22671 1.00000
K2 K 0.75000 0.80577 0.77329 1.00000
Pu1 Pu 0.25000 0.66641 0.15604 1.00000
Pu2 Pu 0.75000 0.33359 0.84396 1.00000
Be1 Be 0.25000 0.07566 0.60136 1.00000
Be2 Be 0.75000 0.92434 0.39864 1.00000
S1 S 0.75000 0.88599 0.16306 1.00000
S2 S 0.25000 0.11401 0.83694 1.00000
S3 S 0.25000 0.83700 0.47604 1.00000
S4 S 0.75000 0.16300 0.52396 1.00000
S5 S 0.75000 0.45393 0.15631 1.00000
S6 S 0.25000 0.54607 0.84369 1.00000
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