La(MgH4)2
Alexandria ALEXAlex-ID: agm006409110 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_2073_spg8
MgH6 LaMg2H7 LaH3
2023-12-26 22:14:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409110).
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 agm006409110
data_agm006409110
_cell_length_a 3.60974
_cell_length_b 4.76493
_cell_length_c 6.37977
_cell_angle_alpha 111.92790
_cell_angle_beta 106.40115
_cell_angle_gamma 90.00000
_cell_volume 96.96436
_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 0.67307 0.90332 0.34636 1.00000
H2 H 0.32693 0.55696 0.65363 1.00000
H3 H 0.13558 0.13609 0.27220 1.00000
H4 H 1.00000 0.31641 1.00000 1.00000
H5 H 0.86442 0.86391 0.72780 1.00000
H6 H 0.67307 0.44304 0.34637 1.00000
H7 H 0.32693 0.09668 0.65364 1.00000
H8 H 0.00000 0.68359 0.00000 1.00000
Mg1 Mg 0.18811 0.68756 0.37511 1.00000
Mg2 Mg 0.81189 0.31244 0.62489 1.00000
La1 La 0.50000 0.00000 0.00000 1.00000
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