Mg2CrSiH6
Alexandria ALEXAlex-ID: agm007695832 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_658_spg1
Mg2CrH8 MgH2 CrSi2
2024-02-09 07:25:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007695832).
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 agm007695832
data_agm007695832
_cell_length_a 4.47449
_cell_length_b 5.44384
_cell_length_c 5.22503
_cell_angle_alpha 110.73976
_cell_angle_beta 91.53043
_cell_angle_gamma 125.10742
_cell_volume 92.85303
_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 0.35605 0.76401 0.04928 1.00000
Mg2 Mg 0.37498 0.15787 0.69229 1.00000
Cr1 Cr 0.97995 0.44322 0.46315 1.00000
Si1 Si 0.39878 0.37272 0.24608 1.00000
H1 H 0.67790 0.07617 0.44367 1.00000
H2 H 0.91756 0.69379 0.38654 1.00000
H3 H 0.88128 0.59597 0.76530 1.00000
H4 H 0.42528 0.77988 0.65660 1.00000
H5 H 0.11487 0.34934 0.68291 1.00000
H6 H 0.87335 0.26702 0.11418 1.00000
获取直接链接