Mg8SbH4
Alexandria ALEXAlex-ID: agm098319132 · 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
AB4C8_786_spg8
Mg Mg3Sb2 MgH2
2025-04-28 16:50:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098319132).
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}
}
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# CIF generated by HEAS from Alexandria entry agm098319132
data_agm098319132
_cell_length_a 3.22746
_cell_length_b 8.98468
_cell_length_c 8.68510
_cell_angle_alpha 117.30481
_cell_angle_beta 90.39528
_cell_angle_gamma 100.81040
_cell_volume 218.56555
_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
Mg1 Mg 0.95112 0.05150 0.39459 1.00000
Mg2 Mg 0.09219 0.34013 0.04736 1.00000
Mg3 Mg 0.12344 0.40694 0.71455 1.00000
Mg4 Mg 0.79095 0.73691 0.71923 1.00000
Mg5 Mg 0.62272 0.38817 0.37254 1.00000
Mg6 Mg 0.27531 0.69855 0.38305 1.00000
Mg7 Mg 0.75757 0.67868 0.04874 1.00000
Mg8 Mg 0.46567 0.08904 0.72374 1.00000
Sb1 Sb 0.42253 0.98595 0.05741 1.00000
H1 H 0.88087 0.92762 0.65810 1.00000
H2 H 0.21198 0.59239 0.11199 1.00000
H3 H 0.08309 0.30768 0.44972 1.00000
H4 H 0.82255 0.79645 0.31898 1.00000
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