TlIr
Alexandria ALEXAlex-ID: agm005444626 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_1496_spg8
Ir Tl
2023-03-21 07:44:10.867977
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444626).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005444626
data_agm005444626
_cell_length_a 7.28657
_cell_length_b 7.28657
_cell_length_c 6.97830
_cell_angle_alpha 55.76033
_cell_angle_beta 55.76033
_cell_angle_gamma 23.55777
_cell_volume 121.17862
_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 0.00201 0.00201 0.90586 1.00000
Tl2 Tl 0.94983 0.94983 0.45824 1.00000
Tl3 Tl 0.23019 0.23019 0.01886 1.00000
Ir1 Ir 0.31370 0.31370 0.30477 1.00000
Ir2 Ir 0.71701 0.71701 0.69430 1.00000
Ir3 Ir 0.62058 0.62058 0.45129 1.00000
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