Ce5(PuS6)2
Alexandria ALEXAlex-ID: agm005651903 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_116_spg12
Pu2S3 CeS2 Ce3S5
2023-06-27 10:07:10.884508
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651903).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005651903
data_agm005651903
_cell_length_a 7.99676
_cell_length_b 10.36896
_cell_length_c 9.24708
_cell_angle_alpha 130.18916
_cell_angle_beta 90.00000
_cell_angle_gamma 112.68165
_cell_volume 505.63446
_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
Ce1 Ce 0.27169 0.54339 0.48379 1.00000
Ce2 Ce 0.29880 0.59759 0.98811 1.00000
Ce3 Ce 0.00000 0.00000 0.50000 1.00000
Ce4 Ce 0.70120 0.40241 0.01189 1.00000
Ce5 Ce 0.72831 0.45661 0.51621 1.00000
Pu1 Pu 0.24677 1.00000 1.00000 1.00000
Pu2 Pu 0.75323 0.00000 0.00000 1.00000
S1 S 0.93437 0.86875 0.71809 1.00000
S2 S 0.91328 0.27508 0.76766 1.00000
S3 S 0.36180 0.27508 0.76766 1.00000
S4 S 0.91483 0.39005 0.24411 1.00000
S5 S 0.47522 0.39005 0.24411 1.00000
S6 S 0.52067 0.04133 0.22549 1.00000
S7 S 0.47933 0.95867 0.77451 1.00000
S8 S 0.08517 0.60995 0.75589 1.00000
S9 S 0.52478 0.60995 0.75589 1.00000
S10 S 0.08672 0.72492 0.23234 1.00000
S11 S 0.63820 0.72492 0.23234 1.00000
S12 S 0.06563 0.13125 0.28191 1.00000
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