Tc2IrOs
Alexandria ALEXAlex-ID: agm005682869 · 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
ABC2_7613_spg62
Tc3Ir TcOs3 TcIr
2023-07-13 15:57:30.858653
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682869).
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 agm005682869
data_agm005682869
_cell_length_a 6.54886
_cell_length_b 5.53077
_cell_length_c 8.49950
_cell_angle_alpha 130.65748
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 233.54378
_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
Tc1 Tc 0.99993 0.04391 0.79694 1.00000
Tc2 Tc 0.00007 0.95609 0.20306 1.00000
Tc3 Tc 0.49993 0.45609 0.70306 1.00000
Tc4 Tc 0.50007 0.54391 0.29694 1.00000
Tc5 Tc 0.29854 0.49993 0.99999 1.00000
Tc6 Tc 0.70146 0.50007 0.00001 1.00000
Tc7 Tc 0.79854 0.00007 0.50001 1.00000
Tc8 Tc 0.20146 0.99993 0.49999 1.00000
Ir1 Ir 0.99995 0.45054 0.20183 1.00000
Ir2 Ir 0.00005 0.54946 0.79817 1.00000
Ir3 Ir 0.49995 0.04946 0.29817 1.00000
Ir4 Ir 0.50005 0.95054 0.70183 1.00000
Os1 Os 0.80059 0.49994 0.50000 1.00000
Os2 Os 0.19941 0.50006 0.50000 1.00000
Os3 Os 0.30059 0.00006 1.00000 1.00000
Os4 Os 0.69941 0.99994 0.00000 1.00000
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