Ca2Ac3Ru2
Alexandria ALEXAlex-ID: agm008673333 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_21_spg12
Ca Ac2Ru Ru
2024-03-03 03:27:26.834351
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008673333).
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 agm008673333
data_agm008673333
_cell_length_a 6.90871
_cell_length_b 6.90871
_cell_length_c 9.53563
_cell_angle_alpha 64.95780
_cell_angle_beta 64.95780
_cell_angle_gamma 33.64715
_cell_volume 226.18442
_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
Ca1 Ca 0.81695 0.81695 0.81125 1.00000
Ca2 Ca 0.18305 0.18305 0.18875 1.00000
Ac1 Ac 0.50000 0.50000 0.00000 1.00000
Ac2 Ac 0.61698 0.61698 0.57169 1.00000
Ac3 Ac 0.38302 0.38302 0.42831 1.00000
Ru1 Ru 0.83350 0.83350 0.24029 1.00000
Ru2 Ru 0.16650 0.16650 0.75971 1.00000
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