Tl2Sb4Pb5
Alexandria ALEXAlex-ID: agm005668317 · 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
A2B4C5_218_spg12
TlSbPb Pb Sb
2023-06-22 12:17:33.664524
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668317).
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 agm005668317
data_agm005668317
_cell_length_a 5.57995
_cell_length_b 6.65801
_cell_length_c 9.84799
_cell_angle_alpha 94.13712
_cell_angle_beta 106.45739
_cell_angle_gamma 90.00180
_cell_volume 349.88234
_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
Tl1 Tl 0.59601 0.49904 0.19202 1.00000
Tl2 Tl 0.40399 0.50096 0.80798 1.00000
Sb1 Sb 0.32865 0.96152 0.65731 1.00000
Sb2 Sb 0.01668 0.28733 0.03338 1.00000
Sb3 Sb 0.67135 0.03848 0.34269 1.00000
Sb4 Sb 0.98332 0.71267 0.96662 1.00000
Pb1 Pb 0.79932 0.71623 0.59864 1.00000
Pb2 Pb 0.20068 0.28377 0.40136 1.00000
Pb3 Pb 0.15887 0.78400 0.31775 1.00000
Pb4 Pb 0.50000 0.00000 0.00000 1.00000
Pb5 Pb 0.84113 0.21600 0.68225 1.00000
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