Fe3H9Rh4
Alexandria ALEXAlex-ID: agm006366147 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C9_100_spg5
FeH3Rh2 FeH H8Rh3
2024-02-25 06:09:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006366147).
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 agm006366147
data_agm006366147
_cell_length_a 4.75040
_cell_length_b 4.75040
_cell_length_c 8.76015
_cell_angle_alpha 61.60811
_cell_angle_beta 61.60811
_cell_angle_gamma 47.36969
_cell_volume 124.30081
_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 0.14733 0.11970 0.12292 1.00000
Fe2 Fe 0.88030 0.85267 0.87708 1.00000
Fe3 Fe 0.51397 0.48603 0.00000 1.00000
H1 H 0.29622 0.27076 0.23225 1.00000
H2 H 0.57266 0.59239 0.42231 1.00000
H3 H 0.87156 0.84360 0.40987 1.00000
H4 H 0.15640 0.12844 0.59013 1.00000
H5 H 0.40761 0.42734 0.57769 1.00000
H6 H 0.72924 0.70378 0.76775 1.00000
H7 H 0.01466 0.98534 0.00000 1.00000
H8 H 0.62988 0.60004 0.15234 1.00000
H9 H 0.39996 0.37012 0.84766 1.00000
Rh1 Rh 0.61632 0.59060 0.61926 1.00000
Rh2 Rh 0.22807 0.20170 0.77824 1.00000
Rh3 Rh 0.40940 0.38368 0.38074 1.00000
Rh4 Rh 0.79830 0.77193 0.22176 1.00000
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