Tm2Tl3BiSe6
Alexandria ALEXAlex-ID: agm033916166 · 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
AB2C3D6_376_spg12
TlBiSe2 TmTlSe2
2024-11-03 00:19:13.984308
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033916166).
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 agm033916166
data_agm033916166
_cell_length_a 10.04583
_cell_length_b 10.04583
_cell_length_c 9.14073
_cell_angle_alpha 70.66044
_cell_angle_beta 70.66044
_cell_angle_gamma 24.07753
_cell_volume 354.11037
_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
Tm1 Tm 0.16870 0.16870 0.66395 1.00000
Tm2 Tm 0.83130 0.83130 0.33605 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
Tl2 Tl 0.16623 0.16623 0.16799 1.00000
Tl3 Tl 0.83377 0.83377 0.83201 1.00000
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.66060 0.66060 0.88445 1.00000
Se2 Se 0.32284 0.32284 0.55531 1.00000
Se3 Se 0.33940 0.33940 0.11555 1.00000
Se4 Se 0.98621 0.98621 0.23684 1.00000
Se5 Se 0.01379 0.01379 0.76316 1.00000
Se6 Se 0.67716 0.67716 0.44469 1.00000
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