TbSm2(PuS2)3
Alexandria ALEXAlex-ID: agm027862004 · 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
AB2C3D6_242_spg12
Sm2PuS3 Sm2Pu3S5 Tb2Pu3S5
2024-11-09 03:44:22.505793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027862004).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm027862004
data_agm027862004
_cell_length_a 6.86157
_cell_length_b 6.86157
_cell_length_c 6.89743
_cell_angle_alpha 80.45662
_cell_angle_beta 80.45662
_cell_angle_gamma 120.02261
_cell_volume 265.24986
_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
Tb1 Tb 0.00000 0.00000 0.50000 1.00000
Sm1 Sm 0.66636 0.33364 0.50000 1.00000
Sm2 Sm 0.33364 0.66636 0.50000 1.00000
Pu1 Pu 0.83211 0.16789 0.00000 1.00000
Pu2 Pu 0.16789 0.83211 0.00000 1.00000
Pu3 Pu 0.50000 0.50000 0.00000 1.00000
S1 S 0.58641 0.91592 0.75242 1.00000
S2 S 0.75528 0.75528 0.24625 1.00000
S3 S 0.41359 0.08408 0.24758 1.00000
S4 S 0.91592 0.58641 0.75242 1.00000
S5 S 0.24472 0.24472 0.75375 1.00000
S6 S 0.08408 0.41359 0.24758 1.00000
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