Ba3Pu2(SiS4)3
Alexandria ALEXAlex-ID: agm011239773 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3D12_81_spg1
Pu2S3 Ba2SiS4 SiS2
2024-06-01 22:01:28.705364
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011239773).
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 agm011239773
data_agm011239773
_cell_length_a 4.80453
_cell_length_b 11.04907
_cell_length_c 11.17842
_cell_angle_alpha 117.29281
_cell_angle_beta 96.54542
_cell_angle_gamma 88.66655
_cell_volume 523.63087
_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
Ba1 Ba 0.00082 0.32805 0.67005 1.00000
Ba2 Ba 0.03834 0.65830 0.31828 1.00000
Ba3 Ba 0.03250 0.22225 0.99837 1.00000
Pu1 Pu 0.79011 0.74623 0.74878 1.00000
Pu2 Pu 0.33138 0.02078 0.27050 1.00000
Si1 Si 0.22543 0.67423 0.99985 1.00000
Si2 Si 0.67535 0.35141 0.35822 1.00000
Si3 Si 0.37434 0.98438 0.63887 1.00000
S1 S 0.98745 0.85272 0.02630 1.00000
S2 S 0.82763 0.14922 0.22572 1.00000
S3 S 0.23364 0.93046 0.78743 1.00000
S4 S 0.98885 0.50829 0.98625 1.00000
S5 S 0.94274 0.51172 0.51055 1.00000
S6 S 0.09548 0.00083 0.48094 1.00000
S7 S 0.35996 0.61121 0.80305 1.00000
S8 S 0.44323 0.28126 0.46788 1.00000
S9 S 0.53713 0.18733 0.76996 1.00000
S10 S 0.49654 0.75641 0.18589 1.00000
S11 S 0.61098 0.80778 0.53850 1.00000
S12 S 0.50811 0.41705 0.21461 1.00000
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