Ba2Cd3(SbO)2
Alexandria ALEXAlex-ID: agm004487239 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C2D3_1_spg139
BaO Ba3(SbO3)2 Ba(CdSb)2 Cd
2022-06-17 04:40:28.637997
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487239).
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 agm004487239
data_agm004487239
_cell_length_a 4.60199
_cell_length_b 4.60199
_cell_length_c 11.08729
_cell_angle_alpha 101.97790
_cell_angle_beta 101.97790
_cell_angle_gamma 90.00000
_cell_volume 224.46860
_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 0.58122 0.58122 0.16244 1.00000
Ba2 Ba 0.41878 0.41878 0.83756 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.25000 0.75000 0.50000 1.00000
Cd3 Cd 0.75000 0.25000 0.50000 1.00000
Sb1 Sb 0.16273 0.16273 0.32546 1.00000
Sb2 Sb 0.83727 0.83727 0.67454 1.00000
O1 O 0.50000 0.00000 0.00000 1.00000
O2 O 0.00000 0.50000 0.00000 1.00000
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