Pm2Mg3H10
Alexandria ALEXAlex-ID: agm006288685 · 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
A2B3C10_26_spg12
PmH3 MgH2 Mg
2024-10-21 16:56:17.103889
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006288685).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006288685
data_agm006288685
_cell_length_a 8.95373
_cell_length_b 8.95373
_cell_length_c 6.81836
_cell_angle_alpha 69.71101
_cell_angle_beta 69.71101
_cell_angle_gamma 37.14456
_cell_volume 307.19038
_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
Pm1 Pm 0.26707 0.26707 0.81539 1.00000
Pm2 Pm 0.73293 0.73293 0.18461 1.00000
Pm3 Pm 0.38582 0.38582 0.22888 1.00000
Pm4 Pm 0.61418 0.61418 0.77112 1.00000
Mg1 Mg 0.07012 0.07012 0.06751 1.00000
Mg2 Mg 0.92988 0.92988 0.93249 1.00000
Mg3 Mg 0.16564 0.16564 0.47142 1.00000
Mg4 Mg 0.83436 0.83436 0.52858 1.00000
Mg5 Mg 0.74365 0.25635 0.50000 1.00000
Mg6 Mg 0.25635 0.74365 0.50000 1.00000
H1 H 0.80701 0.43621 0.46794 1.00000
H2 H 0.43621 0.80701 0.46794 1.00000
H3 H 0.19299 0.56379 0.53206 1.00000
H4 H 0.56379 0.19299 0.53206 1.00000
H5 H 0.90884 0.40490 0.02853 1.00000
H6 H 0.40490 0.90884 0.02853 1.00000
H7 H 0.09116 0.59510 0.97147 1.00000
H8 H 0.59510 0.09116 0.97147 1.00000
H9 H 0.06481 0.06481 0.34908 1.00000
H10 H 0.93519 0.93519 0.65092 1.00000
H11 H 0.14393 0.14393 0.76696 1.00000
H12 H 0.85607 0.85607 0.23304 1.00000
H13 H 0.24551 0.24551 0.18875 1.00000
H14 H 0.75449 0.75449 0.81125 1.00000
H15 H 0.51155 0.51155 0.29289 1.00000
H16 H 0.48845 0.48845 0.70711 1.00000
H17 H 0.75441 0.24559 0.00000 1.00000
H18 H 0.24559 0.75441 0.00000 1.00000
H19 H 0.00000 0.50000 0.50000 1.00000
H20 H 0.50000 0.00000 0.50000 1.00000
