ZnFe2H7
Alexandria ALEXAlex-ID: agm006202045 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_1015_spg1
Zn2FeH6 H2 FeH
2023-11-14 08:05:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006202045).
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 agm006202045
data_agm006202045
_cell_length_a 4.59349
_cell_length_b 4.83044
_cell_length_c 4.39610
_cell_angle_alpha 114.67154
_cell_angle_beta 59.20004
_cell_angle_gamma 103.23749
_cell_volume 76.12291
_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
H1 H 0.99609 0.65942 0.15422 1.00000
H2 H 0.60813 0.05151 0.70771 1.00000
H3 H 0.58210 0.68711 0.86647 1.00000
H4 H 0.01469 0.12451 0.23130 1.00000
H5 H 0.41507 0.61036 0.48761 1.00000
H6 H 0.36807 0.06253 0.27121 1.00000
H7 H 0.00981 0.81017 0.78095 1.00000
Zn1 Zn 0.29867 0.32487 0.80966 1.00000
Fe1 Fe 0.28318 0.85185 0.90904 1.00000
Fe2 Fe 0.65658 0.87508 0.24998 1.00000
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