ThBeRu
Alexandria ALEXAlex-ID: agm005651657 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_4852_spg12
Be3Ru Th7Ru3 ThRu
2023-06-16 22:24:43.268191
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651657).
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 agm005651657
data_agm005651657
_cell_length_a 4.24710
_cell_length_b 4.28148
_cell_length_c 6.34929
_cell_angle_alpha 90.00000
_cell_angle_beta 96.06537
_cell_angle_gamma 90.00000
_cell_volume 114.80851
_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 0.77556 0.25000 0.81366 1.00000
Th2 Th 0.22444 0.75000 0.18634 1.00000
Be1 Be 0.72849 0.25000 0.33793 1.00000
Be2 Be 0.27151 0.75000 0.66207 1.00000
Ru1 Ru 0.25177 0.25000 0.49939 1.00000
Ru2 Ru 0.74823 0.75000 0.50061 1.00000
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