Ce2Th3Sn4
Alexandria ALEXAlex-ID: agm005682121 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_763_spg14
Ce5Sn4 Th5Sn4
2023-06-29 03:54:15.857374
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682121).
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 agm005682121
data_agm005682121
_cell_length_a 8.31179
_cell_length_b 8.70443
_cell_length_c 8.48138
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 114.02785
_cell_volume 560.45081
_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 0.55437 0.20750 0.32325 1.00000
Ce2 Ce 0.94563 0.79250 0.82325 1.00000
Ce3 Ce 0.44563 0.79250 0.67675 1.00000
Ce4 Ce 0.05437 0.20750 0.17675 1.00000
Th1 Th 0.00000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.71351 0.23793 0.82801 1.00000
Th4 Th 0.78649 0.76207 0.32801 1.00000
Th5 Th 0.28649 0.76207 0.17199 1.00000
Th6 Th 0.21351 0.23793 0.67199 1.00000
Sn1 Sn 0.81413 0.08466 0.52233 1.00000
Sn2 Sn 0.68587 0.91534 0.02233 1.00000
Sn3 Sn 0.18587 0.91534 0.47767 1.00000
Sn4 Sn 0.31413 0.08466 0.97767 1.00000
Sn5 Sn 0.87122 0.49085 0.12913 1.00000
Sn6 Sn 0.62878 0.50915 0.62913 1.00000
Sn7 Sn 0.12878 0.50915 0.87087 1.00000
Sn8 Sn 0.37122 0.49085 0.37087 1.00000
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