Ce2PuPdS5
Alexandria ALEXAlex-ID: agm005159490 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Ce3S5 CePdS2 Pu2S3 CePd8
2023-01-19 13:53:34.758856
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159490).
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 agm005159490
data_agm005159490
_cell_length_a 3.91259
_cell_length_b 8.49483
_cell_length_c 11.79431
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.31430
_cell_volume 381.46866
_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 0.87996 0.75991 0.81785 1.00000
Ce2 Ce 0.11276 0.22552 0.69144 1.00000
Ce3 Ce 0.12004 0.24009 0.31785 1.00000
Ce4 Ce 0.88724 0.77448 0.19144 1.00000
Pu1 Pu 0.80673 0.61346 0.51261 1.00000
Pu2 Pu 0.19327 0.38654 0.01261 1.00000
Pd1 Pd 0.54587 0.09173 0.94646 1.00000
Pd2 Pd 0.45413 0.90827 0.44646 1.00000
S1 S 0.35769 0.71539 0.00526 1.00000
S2 S 0.69068 0.38136 0.85017 1.00000
S3 S 0.49634 0.99269 0.76070 1.00000
S4 S 0.29530 0.59060 0.67483 1.00000
S5 S 0.96135 0.92271 0.56465 1.00000
S6 S 0.64231 0.28461 0.50526 1.00000
S7 S 0.30932 0.61864 0.35017 1.00000
S8 S 0.50366 0.00731 0.26070 1.00000
S9 S 0.70470 0.40940 0.17483 1.00000
S10 S 0.03865 0.07729 0.06465 1.00000
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