Li2MnFeH4
Alexandria ALEXAlex-ID: agm007447212 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_47_spg10
Li4FeH6 Mn4H3 Fe FeH
2024-10-21 20:03:11.177662
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007447212).
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 agm007447212
data_agm007447212
_cell_length_a 2.67099
_cell_length_b 4.61645
_cell_length_c 4.81368
_cell_angle_alpha 71.32910
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 56.23132
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.50000 0.50000 0.00000 1.00000
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
H1 H 0.00000 0.76725 0.70017 1.00000
H2 H 0.00000 0.23275 0.29983 1.00000
H3 H 0.50000 0.26694 0.70394 1.00000
H4 H 0.50000 0.73306 0.29606 1.00000
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