BaCd3In2
Alexandria ALEXAlex-ID: agm005670015 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_897_spg12
BaCd3In BaCd11 BaCdIn3
2023-08-07 09:52:05.221599
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005670015).
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 agm005670015
data_agm005670015
_cell_length_a 5.10419
_cell_length_b 9.42767
_cell_length_c 9.41549
_cell_angle_alpha 54.32762
_cell_angle_beta 74.27306
_cell_angle_gamma 74.29390
_cell_volume 350.59174
_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 0.86190 0.13684 0.13937 1.00000
Ba2 Ba 0.13810 0.86316 0.86063 1.00000
Cd1 Cd 0.33105 0.47388 0.86401 1.00000
Cd2 Cd 0.99949 0.33679 0.66422 1.00000
Cd3 Cd 0.66755 0.14003 0.52488 1.00000
Cd4 Cd 0.33245 0.85997 0.47512 1.00000
Cd5 Cd 0.00051 0.66321 0.33578 1.00000
Cd6 Cd 0.66895 0.52612 0.13599 1.00000
In1 In 0.49956 0.16991 0.83097 1.00000
In2 In 0.50044 0.83009 0.16903 1.00000
In3 In 0.81324 0.68647 0.68704 1.00000
In4 In 0.18676 0.31353 0.31296 1.00000
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