Pu2Tl3SnS6
Alexandria ALEXAlex-ID: agm004635283 · 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_175_spg12
Pu3(TlS3)2 PuTlS2 Tl4SnS4 SnS
2022-06-30 04:42:23.185987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635283).
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 agm004635283
data_agm004635283
_cell_length_a 7.11668
_cell_length_b 7.11668
_cell_length_c 7.75194
_cell_angle_alpha 98.73090
_cell_angle_beta 98.73090
_cell_angle_gamma 119.83260
_cell_volume 324.59387
_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
Pu1 Pu 0.33287 0.66713 0.00000 1.00000
Pu2 Pu 0.66713 0.33287 0.00000 1.00000
Tl1 Tl 0.16240 0.83760 0.50000 1.00000
Tl2 Tl 0.83760 0.16240 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
S1 S 0.93332 0.58071 0.79976 1.00000
S2 S 0.71235 0.71235 0.19415 1.00000
S3 S 0.06668 0.41929 0.20024 1.00000
S4 S 0.58071 0.93332 0.79976 1.00000
S5 S 0.28765 0.28765 0.80585 1.00000
S6 S 0.41929 0.06668 0.20024 1.00000
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