TaIrRh4
Alexandria ALEXAlex-ID: agm005458422 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_12_spg216
Ta2(IrRh)3 IrRh6 Ta2IrRh5
2023-03-21 18:39:36.167414
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005458422).
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 agm005458422
data_agm005458422
_cell_length_a 5.06092
_cell_length_b 5.06092
_cell_length_c 5.06092
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 91.65888
_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
Ta1 Ta 0.75000 0.75000 0.75000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.87736 0.37421 0.37421 1.00000
Rh2 Rh 0.37421 0.37421 0.87736 1.00000
Rh3 Rh 0.37421 0.87736 0.37421 1.00000
Rh4 Rh 0.37421 0.37421 0.37421 1.00000
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