Ba5(CdSb)2
Alexandria ALEXAlex-ID: agm010020795 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_516_spg64
Ba5Sb3 BaCd BaCd2
2024-03-23 21:10:59.989047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010020795).
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 agm010020795
data_agm010020795
_cell_length_a 10.35258
_cell_length_b 10.35258
_cell_length_c 9.26108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 127.47355
_cell_volume 787.73311
_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 0.00000 0.00000 0.50000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ba3 Ba 0.82424 0.52220 0.67028 1.00000
Ba4 Ba 0.47780 0.17576 0.32972 1.00000
Ba5 Ba 0.97780 0.67576 0.17028 1.00000
Ba6 Ba 0.32424 0.02220 0.82972 1.00000
Ba7 Ba 0.17576 0.47780 0.32972 1.00000
Ba8 Ba 0.52220 0.82424 0.67028 1.00000
Ba9 Ba 0.02220 0.32424 0.82972 1.00000
Ba10 Ba 0.67576 0.97780 0.17028 1.00000
Cd1 Cd 0.89224 0.89224 0.88991 1.00000
Cd2 Cd 0.10776 0.10776 0.11009 1.00000
Cd3 Cd 0.60776 0.60776 0.38991 1.00000
Cd4 Cd 0.39224 0.39224 0.61009 1.00000
Sb1 Sb 0.19666 0.80334 0.50000 1.00000
Sb2 Sb 0.69666 0.30334 0.00000 1.00000
Sb3 Sb 0.80334 0.19666 0.50000 1.00000
Sb4 Sb 0.30334 0.69666 0.00000 1.00000
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