GaFeH4
Alexandria ALEXAlex-ID: agm007485451 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2288_spg5
FeH Ga3Fe H2
2024-03-15 17:53:13.165457
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007485451).
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 agm007485451
data_agm007485451
_cell_length_a 4.38865
_cell_length_b 5.44384
_cell_length_c 4.41639
_cell_angle_alpha 101.38237
_cell_angle_beta 109.89860
_cell_angle_gamma 79.96172
_cell_volume 96.60234
_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
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.32591 0.90730 0.67162 1.00000
Fe2 Fe 0.67409 0.09270 0.32838 1.00000
H1 H 0.20544 0.69162 0.77636 1.00000
H2 H 0.99689 0.83299 0.37693 1.00000
H3 H 0.79456 0.30838 0.22364 1.00000
H4 H 0.55740 0.83228 0.42475 1.00000
H5 H 0.44260 0.16772 0.57525 1.00000
H6 H 0.61545 0.83207 0.99734 1.00000
H7 H 0.38455 0.16793 0.00266 1.00000
H8 H 0.00311 0.16701 0.62307 1.00000
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