CrFeH6
Alexandria ALEXAlex-ID: agm079456089 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1123_spg2
CrFeH2 H2
2025-06-25 18:55:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079456089).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm079456089
data_agm079456089
_cell_length_a 3.54802
_cell_length_b 3.54802
_cell_length_c 4.59094
_cell_angle_alpha 74.40213
_cell_angle_beta 105.59787
_cell_angle_gamma 117.29021
_cell_volume 48.74776
_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
Cr1 Cr 0.80787 0.19213 0.18864 1.00000
Fe1 Fe 0.56449 0.43551 0.56351 1.00000
H1 H 0.46210 0.53790 0.19131 1.00000
H2 H 0.05414 0.94586 0.50676 1.00000
H3 H 0.04240 0.44334 0.52405 1.00000
H4 H 0.38437 0.12010 0.87048 1.00000
H5 H 0.55666 0.95760 0.52405 1.00000
H6 H 0.87990 0.61563 0.87048 1.00000
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