K(FeH2)2
Alexandria ALEXAlex-ID: agm007656145 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1814_spg64
K2FeH8 Fe
2024-03-05 11:15:24.404507
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007656145).
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 agm007656145
data_agm007656145
_cell_length_a 4.56223
_cell_length_b 5.00179
_cell_length_c 6.48295
_cell_angle_alpha 94.86300
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 147.40403
_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
K1 K 0.23486 0.24241 0.08044 1.00000
K2 K 0.73486 0.75759 0.91956 1.00000
Fe1 Fe 0.23599 0.86285 0.52767 1.00000
Fe2 Fe 0.73599 0.13715 0.47233 1.00000
Fe3 Fe 0.22280 0.37728 0.58284 1.00000
Fe4 Fe 0.72280 0.62272 0.41716 1.00000
H1 H 0.96487 0.88225 0.34411 1.00000
H2 H 0.46487 0.11775 0.65589 1.00000
H3 H 0.01127 0.09322 0.65821 1.00000
H4 H 0.51127 0.90678 0.34179 1.00000
H5 H 0.23902 0.67938 0.74622 1.00000
H6 H 0.73902 0.32062 0.25378 1.00000
H7 H 0.34126 0.57434 0.39870 1.00000
H8 H 0.84126 0.42566 0.60130 1.00000
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