Mg3H8Se
Alexandria ALEXAlex-ID: agm007444428 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_607_spg12
MgH6 MgH2 MgSe
2025-06-11 22:19:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444428).
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 agm007444428
data_agm007444428
_cell_length_a 5.43646
_cell_length_b 5.24637
_cell_length_c 5.93783
_cell_angle_alpha 121.04438
_cell_angle_beta 100.66589
_cell_angle_gamma 70.58378
_cell_volume 136.82815
_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 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.65597 0.65850 0.43340 1.00000
Mg3 Mg 0.34403 0.34150 0.56660 1.00000
H1 H 0.97556 0.80638 0.64880 1.00000
H2 H 0.55388 0.93773 0.29171 1.00000
H3 H 0.84429 0.39509 0.09438 1.00000
H4 H 0.02444 0.19362 0.35120 1.00000
H5 H 0.15571 0.60491 0.90562 1.00000
H6 H 0.44612 0.06227 0.70829 1.00000
H7 H 0.39959 0.42659 0.27892 1.00000
H8 H 0.60041 0.57341 0.72108 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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