TcIr2
Alexandria ALEXAlex-ID: agm005444630 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_36_spg12
TcIr2
2023-03-22 00:42:06.850640
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444630).
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 agm005444630
data_agm005444630
_cell_length_a 4.98752
_cell_length_b 4.98752
_cell_length_c 4.98752
_cell_angle_alpha 104.39065
_cell_angle_beta 104.39065
_cell_angle_gamma 120.19446
_cell_volume 92.95786
_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 0.25000 0.25000 0.00000 1.00000
Tc2 Tc 0.75000 0.75000 0.00000 1.00000
Ir1 Ir 0.14357 0.64357 0.78715 1.00000
Ir2 Ir 0.35643 0.14357 0.50000 1.00000
Ir3 Ir 0.64357 0.85643 0.50000 1.00000
Ir4 Ir 0.85643 0.35643 0.21285 1.00000
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