Tc2Ir4Rh3
Alexandria ALEXAlex-ID: agm005691985 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_842_spg2
IrRh6 TcRh8 TcIr2
2023-06-29 03:14:28.885121
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691985).
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 agm005691985
data_agm005691985
_cell_length_a 4.77413
_cell_length_b 8.48570
_cell_length_c 7.01976
_cell_angle_alpha 71.85543
_cell_angle_beta 89.83056
_cell_angle_gamma 73.83886
_cell_volume 258.46853
_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 0.66579 0.83394 0.58426 1.00000
Tc2 Tc 0.88930 0.38843 0.13772 1.00000
Tc3 Tc 0.33421 0.16606 0.41574 1.00000
Tc4 Tc 0.11070 0.61157 0.86228 1.00000
Ir1 Ir 0.55550 0.05577 0.80385 1.00000
Ir2 Ir 0.99875 0.16794 0.91597 1.00000
Ir3 Ir 0.44450 0.94423 0.19615 1.00000
Ir4 Ir 0.00125 0.83206 0.08403 1.00000
Ir5 Ir 0.22457 0.71933 0.47632 1.00000
Ir6 Ir 0.33318 0.50043 0.24832 1.00000
Ir7 Ir 0.77543 0.28067 0.52368 1.00000
Ir8 Ir 0.66682 0.49957 0.75168 1.00000
Rh1 Rh 0.11003 0.94389 0.69299 1.00000
Rh2 Rh 0.44430 0.27876 0.03034 1.00000
Rh3 Rh 0.88997 0.05611 0.30701 1.00000
Rh4 Rh 0.55570 0.72124 0.96966 1.00000
Rh5 Rh 0.22244 0.38844 0.63917 1.00000
Rh6 Rh 0.77756 0.61156 0.36083 1.00000
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