Ba3(CdAg)2
Alexandria ALEXAlex-ID: agm011238136 · 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
BaCd BaAg2
2024-03-09 22:38:32.834558
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011238136).
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 agm011238136
data_agm011238136
_cell_length_a 6.74015
_cell_length_b 6.74015
_cell_length_c 9.13779
_cell_angle_alpha 70.42629
_cell_angle_beta 70.42629
_cell_angle_gamma 41.49843
_cell_volume 256.80501
_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 0.31745 0.31745 0.65500 1.00000
Ba2 Ba 0.68255 0.68255 0.34500 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Cd1 Cd 0.97260 0.97260 0.33669 1.00000
Cd2 Cd 0.02740 0.02740 0.66331 1.00000
Ag1 Ag 0.81123 0.81123 0.93259 1.00000
Ag2 Ag 0.18877 0.18877 0.06741 1.00000
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