FeMoH6
Alexandria ALEXAlex-ID: agm079305967 · 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
ABC6_59_spg160
Mo2H3 H2 FeH
2025-05-27 01:57:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079305967).
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 agm079305967
data_agm079305967
_cell_length_a 4.19688
_cell_length_b 4.19694
_cell_length_c 4.19733
_cell_angle_alpha 60.01839
_cell_angle_beta 60.01764
_cell_angle_gamma 60.01284
_cell_volume 52.29714
_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 0.06252 0.18754 0.93761 1.00000
Mo1 Mo 0.81252 0.93747 0.68741 1.00000
H1 H 0.79370 0.45491 0.20867 1.00000
H2 H 0.33111 0.92093 0.66586 1.00000
H3 H 0.32987 0.45861 0.66766 1.00000
H4 H 0.33401 0.91819 0.20455 1.00000
H5 H 0.79046 0.45649 0.67130 1.00000
H6 H 0.79580 0.91586 0.20694 1.00000
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