InFe(H3Ir)2
Alexandria ALEXAlex-ID: agm007757706 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2171_spg15
FeIr InH6Ir
2024-03-05 14:52:20.354722
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757706).
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 agm007757706
data_agm007757706
_cell_length_a 6.47852
_cell_length_b 6.47852
_cell_length_c 5.06200
_cell_angle_alpha 86.76640
_cell_angle_beta 86.76640
_cell_angle_gamma 94.01533
_cell_volume 211.21072
_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
In1 In 0.91961 0.08039 0.75000 1.00000
In2 In 0.08039 0.91961 0.25000 1.00000
Fe1 Fe 0.51277 0.48723 0.75000 1.00000
Fe2 Fe 0.48723 0.51277 0.25000 1.00000
H1 H 0.48128 0.97068 0.71543 1.00000
H2 H 0.02932 0.51872 0.78457 1.00000
H3 H 0.51872 0.02932 0.28457 1.00000
H4 H 0.97068 0.48128 0.21543 1.00000
H5 H 0.34549 0.21530 0.85069 1.00000
H6 H 0.78470 0.65451 0.64931 1.00000
H7 H 0.65451 0.78470 0.14931 1.00000
H8 H 0.21530 0.34549 0.35069 1.00000
H9 H 0.58356 0.32119 0.49003 1.00000
H10 H 0.67881 0.41644 0.00997 1.00000
H11 H 0.41644 0.67881 0.50997 1.00000
H12 H 0.32119 0.58356 0.99003 1.00000
Ir1 Ir 0.15513 0.35826 0.00042 1.00000
Ir2 Ir 0.64174 0.84487 0.49958 1.00000
Ir3 Ir 0.84487 0.64174 0.99958 1.00000
Ir4 Ir 0.35826 0.15513 0.50042 1.00000
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