Mg12Si3H5
Alexandria ALEXAlex-ID: agm001818445 · 空间群: Ia-3d (#230)
基础信息
化学式
Mg12Si3H5
Alex-ID
agm001818445
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,339.98
ų
晶胞参数 a
12.0293
Å
晶胞参数 b
12.0293
Å
晶胞参数 c
12.0293
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Mg12Si3H5
Si
12.00 · 15.0%
H
20.00 · 25.0%
Mg
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.1802
eV/atom
形成能
0.0053
eV/atom
校正后总能量
-205.9896
eV
原始总能量
-205.9896
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0664
eV
费米能级态密度
23.1951
总磁矩
0.0000
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
Mg Mg2Si MgH2
计算时间
2021-07-23 21:04:56.328270
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001818445).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm001818445
data_agm001818445
_cell_length_a 12.02930
_cell_length_b 12.02930
_cell_length_c 12.02930
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1339.98423
_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
Si1 Si 0.75000 0.37500 0.12500 1.00000
Si2 Si 0.87500 0.75000 0.12500 1.00000
Si3 Si 0.37500 0.75000 0.62500 1.00000
Si4 Si 0.25000 0.12500 0.37500 1.00000
Si5 Si 0.87500 0.12500 0.25000 1.00000
Si6 Si 0.37500 0.62500 0.25000 1.00000
Si7 Si 0.62500 0.37500 0.75000 1.00000
Si8 Si 0.12500 0.87500 0.75000 1.00000
Si9 Si 0.75000 0.87500 0.62500 1.00000
Si10 Si 0.62500 0.25000 0.37500 1.00000
Si11 Si 0.12500 0.25000 0.87500 1.00000
Si12 Si 0.25000 0.62500 0.87500 1.00000
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
Mg1 Mg 0.70829 0.11365 0.01868 1.00000
Mg2 Mg 0.31039 0.51868 0.40504 1.00000
Mg3 Mg 0.98132 0.38635 0.29171 1.00000
Mg4 Mg 0.51868 0.20829 0.11365 1.00000
Mg5 Mg 0.59464 0.70829 0.68961 1.00000
Mg6 Mg 0.98132 0.59496 0.18961 1.00000
Mg7 Mg 0.31039 0.79171 0.40536 1.00000
Mg8 Mg 0.09496 0.90536 0.11365 1.00000
Mg9 Mg 0.59496 0.98132 0.68961 1.00000
Mg10 Mg 0.70829 0.59464 0.18961 1.00000
Mg11 Mg 0.79171 0.48132 0.38635 1.00000
Mg12 Mg 0.81039 0.90504 0.01868 1.00000
Mg13 Mg 0.11365 0.70829 0.51868 1.00000
Mg14 Mg 0.38635 0.40504 0.09464 1.00000
Mg15 Mg 0.09464 0.90504 0.38635 1.00000
Mg16 Mg 0.40536 0.11365 0.59496 1.00000
Mg17 Mg 0.09464 0.18961 0.20829 1.00000
Mg18 Mg 0.48132 0.68961 0.09496 1.00000
Mg19 Mg 0.81039 0.90536 0.29171 1.00000
Mg20 Mg 0.11365 0.40536 0.09496 1.00000
Mg21 Mg 0.38635 0.98132 0.79171 1.00000
Mg22 Mg 0.59496 0.61365 0.40536 1.00000
Mg23 Mg 0.90504 0.81039 0.51868 1.00000
Mg24 Mg 0.79171 0.31039 0.90536 1.00000
Mg25 Mg 0.40504 0.38635 0.59464 1.00000
Mg26 Mg 0.09496 0.18961 0.48132 1.00000
Mg27 Mg 0.20829 0.68961 0.09464 1.00000
Mg28 Mg 0.18961 0.09464 0.70829 1.00000
Mg29 Mg 0.61365 0.01868 0.20829 1.00000
Mg30 Mg 0.88635 0.59464 0.90504 1.00000
Mg31 Mg 0.51868 0.31039 0.90504 1.00000
Mg32 Mg 0.59464 0.88635 0.40504 1.00000
Mg33 Mg 0.90536 0.81039 0.79171 1.00000
Mg34 Mg 0.90536 0.09496 0.61365 1.00000
Mg35 Mg 0.88635 0.29171 0.48132 1.00000
Mg36 Mg 0.18961 0.09496 0.98132 1.00000
Mg37 Mg 0.61365 0.59496 0.90536 1.00000
Mg38 Mg 0.40504 0.01868 0.31039 1.00000
Mg39 Mg 0.29171 0.40536 0.81039 1.00000
Mg40 Mg 0.20829 0.51868 0.61365 1.00000
Mg41 Mg 0.90504 0.09464 0.88635 1.00000
Mg42 Mg 0.68961 0.20829 0.59464 1.00000
Mg43 Mg 0.48132 0.79171 0.88635 1.00000
Mg44 Mg 0.01868 0.40504 0.81039 1.00000
Mg45 Mg 0.40536 0.29171 0.31039 1.00000
Mg46 Mg 0.01868 0.61365 0.70829 1.00000
Mg47 Mg 0.68961 0.48132 0.59496 1.00000
Mg48 Mg 0.29171 0.88635 0.98132 1.00000
