Tl2(CdSb)3
Alexandria ALEXAlex-ID: agm003220748 · 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
A2B3C3_41_spg12
CdSb TlCdSb
2021-12-06 05:32:47.956298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003220748).
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 agm003220748
data_agm003220748
_cell_length_a 9.08617
_cell_length_b 9.08617
_cell_length_c 12.10133
_cell_angle_alpha 68.59156
_cell_angle_beta 68.59156
_cell_angle_gamma 31.88212
_cell_volume 488.18122
_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
Cd1 Cd 0.63387 0.63387 0.34129 1.00000
Cd2 Cd 0.36613 0.36613 0.65871 1.00000
Cd3 Cd 0.05514 0.05514 0.72667 1.00000
Cd4 Cd 0.94486 0.94486 0.27333 1.00000
Cd5 Cd 0.60587 0.60587 0.93155 1.00000
Cd6 Cd 0.39413 0.39413 0.06845 1.00000
Sb1 Sb 0.08789 0.08789 0.47127 1.00000
Sb2 Sb 0.91211 0.91211 0.52873 1.00000
Sb3 Sb 0.80872 0.80872 0.18176 1.00000
Sb4 Sb 0.19128 0.19128 0.81824 1.00000
Sb5 Sb 0.53198 0.53198 0.18840 1.00000
Sb6 Sb 0.46802 0.46802 0.81160 1.00000
Tl1 Tl 0.82352 0.82352 0.88455 1.00000
Tl2 Tl 0.17648 0.17648 0.11545 1.00000
Tl3 Tl 0.31185 0.31185 0.38539 1.00000
Tl4 Tl 0.68815 0.68815 0.61461 1.00000
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