Th8AgRu4
Alexandria ALEXAlex-ID: agm097738451 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_344_spg12
Th7Ru3 ThAg2 ThRu
2025-06-18 09:20:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097738451).
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 agm097738451
data_agm097738451
_cell_length_a 6.39865
_cell_length_b 8.36738
_cell_length_c 8.36697
_cell_angle_alpha 59.99387
_cell_angle_beta 90.00108
_cell_angle_gamma 89.99979
_cell_volume 387.92688
_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
Th1 Th 0.22658 0.17304 0.65435 1.00000
Th2 Th 0.22696 0.17289 0.17279 1.00000
Th3 Th 0.24756 0.66651 0.66654 1.00000
Th4 Th 0.22661 0.65428 0.17305 1.00000
Th5 Th 0.77306 0.34599 0.82722 1.00000
Th6 Th 0.75277 0.33323 0.33317 1.00000
Th7 Th 0.77328 0.82698 0.82695 1.00000
Th8 Th 0.77308 0.82724 0.34602 1.00000
Ag1 Ag 0.50027 0.99988 0.99999 1.00000
Ru1 Ru 0.99952 1.00000 0.00002 1.00000
Ru2 Ru 0.00039 0.99998 0.49997 1.00000
Ru3 Ru 0.00036 0.50001 0.99995 1.00000
Ru4 Ru 0.99956 0.49997 0.49998 1.00000
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