Ac8Ru3I3Br
Alexandria ALEXAlex-ID: agm004684368 · 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
AB3C3D8_3_spg12
Ac3Ru Ac3RuBr3 Ac3RuI3 Ac2Ru
2022-07-01 14:00:55.472171
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004684368).
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 agm004684368
data_agm004684368
_cell_length_a 8.99997
_cell_length_b 9.00175
_cell_length_c 9.76668
_cell_angle_alpha 117.43435
_cell_angle_beta 89.99387
_cell_angle_gamma 120.01113
_cell_volume 580.15999
_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
Ac1 Ac 0.26946 0.53901 0.30878 1.00000
Ac2 Ac 0.73054 0.46099 0.69122 1.00000
Ac3 Ac 0.75126 0.50250 0.30483 1.00000
Ac4 Ac 0.24874 0.49750 0.69517 1.00000
Ac5 Ac 0.75098 0.05321 0.30446 1.00000
Ac6 Ac 0.24902 0.94679 0.69554 1.00000
Ac7 Ac 0.30223 0.05320 0.30441 1.00000
Ac8 Ac 0.69777 0.94680 0.69559 1.00000
Ru1 Ru 0.50000 0.00000 0.50000 1.00000
Ru2 Ru 0.50000 0.50000 0.50000 1.00000
Ru3 Ru 0.00000 0.50000 0.50000 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.00000 0.50000 0.00000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.00000 0.00000 0.50000 1.00000
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