PuTh2Se3
Alexandria ALEXAlex-ID: agm034995557 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_103_spg139
PuTh2Se3
2024-11-29 12:04:59.689171
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034995557).
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 agm034995557
data_agm034995557
_cell_length_a 9.35735
_cell_length_b 9.35735
_cell_length_c 9.35735
_cell_angle_alpha 154.14400
_cell_angle_beta 154.14400
_cell_angle_gamma 36.89034
_cell_volume 155.61408
_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 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.16839 0.16839 0.00000 1.00000
Th2 Th 0.83161 0.83161 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.33653 0.33653 0.00000 1.00000
Se3 Se 0.66347 0.66347 0.00000 1.00000
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