Ca3Cu2Ru
Alexandria ALEXAlex-ID: agm017189238 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_764_spg2
Ca2Cu CaCu Ru
2025-04-13 13:43:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017189238).
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 agm017189238
data_agm017189238
_cell_length_a 5.97860
_cell_length_b 7.09307
_cell_length_c 7.14739
_cell_angle_alpha 97.13364
_cell_angle_beta 101.63706
_cell_angle_gamma 101.02903
_cell_volume 287.17645
_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 0.58487 0.27928 0.05932 1.00000
Ca2 Ca 0.41513 0.72072 0.94068 1.00000
Ca3 Ca 0.08517 0.06084 0.26331 1.00000
Ca4 Ca 0.75050 0.39832 0.61671 1.00000
Ca5 Ca 0.24950 0.60168 0.38329 1.00000
Ca6 Ca 0.91483 0.93916 0.73669 1.00000
Cu1 Cu 0.58581 0.98206 0.36008 1.00000
Cu2 Cu 0.75097 0.69721 0.31928 1.00000
Cu3 Cu 0.24903 0.30279 0.68072 1.00000
Cu4 Cu 0.41419 0.01794 0.63992 1.00000
Ru1 Ru 0.07740 0.36067 0.96058 1.00000
Ru2 Ru 0.92260 0.63933 0.03942 1.00000
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