Mg3(SnH)2
Alexandria ALEXAlex-ID: agm003308452 · 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
A2B2C3_336_spg12
Mg2Sn Sn MgH2
2022-02-03 15:37:25.481206
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003308452).
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 agm003308452
data_agm003308452
_cell_length_a 3.32400
_cell_length_b 6.59072
_cell_length_c 6.06633
_cell_angle_alpha 98.11398
_cell_angle_beta 105.90072
_cell_angle_gamma 90.00000
_cell_volume 126.42947
_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 0.00000 0.50000 0.00000 1.00000
Mg2 Mg 0.28750 0.71577 0.57499 1.00000
Mg3 Mg 0.71250 0.28423 0.42501 1.00000
Sn1 Sn 0.58870 0.86257 0.17740 1.00000
Sn2 Sn 0.41130 0.13743 0.82260 1.00000
H1 H 0.82786 0.56751 0.65573 1.00000
H2 H 0.17214 0.43249 0.34427 1.00000
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