FeH7Ir4
Alexandria ALEXAlex-ID: agm006533902 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_943_spg12
FeIr7 Fe3Ir8 H2
2024-02-29 02:19:48.350888
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006533902).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006533902
data_agm006533902
_cell_length_a 3.02410
_cell_length_b 5.39785
_cell_length_c 6.76833
_cell_angle_alpha 86.35394
_cell_angle_beta 77.15270
_cell_angle_gamma 73.85328
_cell_volume 103.46846
_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
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.12872 0.67259 0.06932 1.00000
H2 H 0.87128 0.32741 0.93068 1.00000
H3 H 0.22987 0.34833 0.18586 1.00000
H4 H 0.77013 0.65167 0.81414 1.00000
H5 H 0.60979 0.55926 0.21897 1.00000
H6 H 0.50000 0.00000 0.00000 1.00000
H7 H 0.39021 0.44074 0.78103 1.00000
Ir1 Ir 0.69848 0.93083 0.67193 1.00000
Ir2 Ir 0.30152 0.06917 0.32807 1.00000
Ir3 Ir 0.02039 0.63763 0.32117 1.00000
Ir4 Ir 0.97961 0.36237 0.67883 1.00000
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