Fe4H8Ru
Alexandria ALEXAlex-ID: agm097428263 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_82_spg12
H8Ru3 FeH H2
2025-06-16 01:01:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097428263).
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 agm097428263
data_agm097428263
_cell_length_a 4.94568
_cell_length_b 4.94568
_cell_length_c 4.65264
_cell_angle_alpha 90.18173
_cell_angle_beta 89.81827
_cell_angle_gamma 120.00970
_cell_volume 98.54552
_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 0.00609 0.99391 0.78498 1.00000
Fe2 Fe 0.00620 0.49502 0.03340 1.00000
Fe3 Fe 0.50500 0.49500 0.03344 1.00000
Fe4 Fe 0.50498 0.99380 0.03340 1.00000
H1 H 0.80300 0.19700 0.29673 1.00000
H2 H 0.80291 0.59161 0.29668 1.00000
H3 H 0.33833 0.66167 0.24802 1.00000
H4 H 0.40839 0.19709 0.29668 1.00000
H5 H 0.62239 0.80193 0.77642 1.00000
H6 H 0.67243 0.32757 0.82178 1.00000
H7 H 0.19807 0.37761 0.77642 1.00000
H8 H 0.19783 0.80217 0.77621 1.00000
Ru1 Ru 0.00471 0.99529 0.32281 1.00000
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