Ca3B2Ru7
Alexandria ALEXAlex-ID: agm002199366 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
CaBRu Ca Ru
2018-07-16 20:06:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199366).
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 agm002199366
data_agm002199366
_cell_length_a 5.53608
_cell_length_b 5.53608
_cell_length_c 7.84174
_cell_angle_alpha 69.51400
_cell_angle_beta 69.51400
_cell_angle_gamma 60.00556
_cell_volume 190.39319
_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
Ru1 Ru 0.07011 0.56226 0.29718 1.00000
Ru2 Ru 0.56226 0.07011 0.29718 1.00000
Ru3 Ru 0.06934 0.06934 0.29655 1.00000
Ru4 Ru 0.93065 0.93065 0.70341 1.00000
Ru5 Ru 0.43771 0.92988 0.70284 1.00000
Ru6 Ru 0.92988 0.43771 0.70284 1.00000
Ru7 Ru 0.00004 0.00004 0.00000 1.00000
Ca1 Ca 0.64136 0.64136 0.07637 1.00000
Ca2 Ca 0.35867 0.35867 0.92363 1.00000
Ca3 Ca 0.49999 0.49999 0.50000 1.00000
B1 B 0.83540 0.83540 0.49357 1.00000
B2 B 0.16459 0.16459 0.50643 1.00000
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