Ba3Cd8Ga3
Alexandria ALEXAlex-ID: agm005686573 · 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
A3B3C8_19_spg12
Ba3Cd11 BaCdGa3 BaCd2
2023-06-29 09:57:54.615805
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686573).
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 agm005686573
data_agm005686573
_cell_length_a 5.10186
_cell_length_b 9.46525
_cell_length_c 9.22365
_cell_angle_alpha 64.82716
_cell_angle_beta 73.94477
_cell_angle_gamma 74.36521
_cell_volume 381.43690
_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
Ba1 Ba 0.29704 0.69663 0.70929 1.00000
Ba2 Ba 0.70296 0.30337 0.29071 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.13470 0.15644 0.57416 1.00000
Cd2 Cd 0.86530 0.84356 0.42584 1.00000
Cd3 Cd 0.85737 0.42146 0.86380 1.00000
Cd4 Cd 0.14263 0.57854 0.13620 1.00000
Cd5 Cd 0.50279 0.68718 0.30724 1.00000
Cd6 Cd 0.49721 0.31282 0.69276 1.00000
Cd7 Cd 0.34119 0.01934 0.29827 1.00000
Cd8 Cd 0.65881 0.98066 0.70173 1.00000
Ga1 Ga 0.00000 0.50000 0.50000 1.00000
Ga2 Ga 0.66171 0.69886 0.97772 1.00000
Ga3 Ga 0.33829 0.30114 0.02228 1.00000
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