Re2NiIr8
Alexandria ALEXAlex-ID: agm005990506 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_259_spg8
ReIr8 NiIr ReIr2
2023-09-28 00:11:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990506).
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 agm005990506
data_agm005990506
_cell_length_a 4.33045
_cell_length_b 5.74497
_cell_length_c 7.44754
_cell_angle_alpha 112.68658
_cell_angle_beta 106.90171
_cell_angle_gamma 90.00000
_cell_volume 162.23773
_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
Re1 Re 0.19274 0.69274 0.38548 1.00000
Re2 Re 0.80726 0.30726 0.61452 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ir1 Ir 0.63700 0.86244 0.27400 1.00000
Ir2 Ir 0.36300 0.58844 0.72601 1.00000
Ir3 Ir 0.17833 0.17833 0.35666 1.00000
Ir4 Ir 1.00000 0.26961 1.00000 1.00000
Ir5 Ir 0.82167 0.82167 0.64334 1.00000
Ir6 Ir 0.63700 0.41156 0.27399 1.00000
Ir7 Ir 0.36300 0.13756 0.72600 1.00000
Ir8 Ir 0.00000 0.73039 0.00000 1.00000
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