Ba2Sr(Tl4Cd)3
Alexandria ALEXAlex-ID: agm004499211 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_96_spg166
BaTl4Cd SrTl5 BaCd11 Sr3Cd11
2022-06-21 18:19:36.456322
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004499211).
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 agm004499211
data_agm004499211
_cell_length_a 13.28987
_cell_length_b 13.28987
_cell_length_c 13.28987
_cell_angle_alpha 33.33955
_cell_angle_beta 33.33955
_cell_angle_gamma 33.33955
_cell_volume 631.31051
_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 0.63258 0.63258 0.63258 1.00000
Ba2 Ba 0.36742 0.36742 0.36742 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.40491 0.40491 0.83187 1.00000
Tl2 Tl 0.86955 0.86955 0.43404 1.00000
Tl3 Tl 0.43404 0.86955 0.86955 1.00000
Tl4 Tl 0.83187 0.40491 0.40491 1.00000
Tl5 Tl 0.86955 0.43404 0.86955 1.00000
Tl6 Tl 0.40491 0.83187 0.40491 1.00000
Tl7 Tl 0.59509 0.59509 0.16813 1.00000
Tl8 Tl 0.13045 0.13045 0.56596 1.00000
Tl9 Tl 0.56596 0.13045 0.13045 1.00000
Tl10 Tl 0.16813 0.59509 0.59509 1.00000
Tl11 Tl 0.13045 0.56596 0.13045 1.00000
Tl12 Tl 0.59509 0.16813 0.59509 1.00000
Cd1 Cd 0.50000 0.00000 0.00000 1.00000
Cd2 Cd 0.00000 0.50000 0.00000 1.00000
Cd3 Cd 0.00000 0.00000 0.50000 1.00000
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