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Mg16Si8HO32

Alexandria ALEX

Alex-ID: agm005290219 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Mg16Si8HO32
Alex-ID
agm005290219
元素数
4
位点数
57
空间群
P1 (#1)
晶系
triclinic
体积
612.72
ų
晶胞参数 a
6.0881
Å
晶胞参数 b
9.6463
Å
晶胞参数 c
10.4334
Å
α 角
89.78
°
β 角
89.93
°
γ 角
89.97
°

组成

元素组成（原子分数）
组成信息
化学式
Mg16Si8HO32
Mg
16.00 · 28.1%
Si
8.00 · 14.0%
H
1.00 · 1.8%
O
32.00 · 56.1%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-3.1053
eV/atom
校正后总能量
-407.8015
eV
原始总能量
-385.3282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7006
总磁矩
0.0000
μB

其他信息

原型 ID

AB8C16D32_7_spg1

分解产物

Mg2SiO4 MgO H4O SiH20

计算时间

2024-10-05 16:48:00

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: agm005290219).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005290219
data_agm005290219
_cell_length_a     6.08813
_cell_length_b     9.64630
_cell_length_c     10.43336
_cell_angle_alpha  89.78447
_cell_angle_beta   89.92962
_cell_angle_gamma  89.96773
_cell_volume       612.72447
_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 0.99775 0.00159 0.00058 1.00000
  Mg2 Mg 0.00168 0.24279 0.49661 1.00000
  Mg3 Mg 0.49661 0.00146 0.00037 1.00000
  Mg4 Mg 0.49122 0.24252 0.49113 1.00000
  Mg5 Mg 0.24984 0.49773 0.27685 1.00000
  Mg6 Mg 0.74718 0.24005 0.21883 1.00000
  Mg7 Mg 0.74832 0.00396 0.72139 1.00000
  Mg8 Mg 0.25257 0.25315 0.77838 1.00000
  Mg9 Mg 0.99998 0.49884 0.00785 1.00000
  Mg10 Mg 0.00177 0.75156 0.49888 1.00000
  Mg11 Mg 0.49749 0.49910 0.00291 1.00000
  Mg12 Mg 0.50019 0.75003 0.49681 1.00000
  Mg13 Mg 0.24860 0.99333 0.27653 1.00000
  Mg14 Mg 0.74899 0.74935 0.22074 1.00000
  Mg15 Mg 0.77992 0.51476 0.74609 1.00000
  Mg16 Mg 0.23948 0.75965 0.78337 1.00000
  Si1 Si 0.24794 0.21320 0.09488 1.00000
  Si2 Si 0.74988 0.46713 0.39132 1.00000
  Si3 Si 0.74947 0.28637 0.90748 1.00000
  Si4 Si 0.24969 0.03347 0.59546 1.00000
  Si5 Si 0.24890 0.71396 0.09428 1.00000
  Si6 Si 0.74941 0.96291 0.40601 1.00000
  Si7 Si 0.74560 0.78924 0.90915 1.00000
  Si8 Si 0.25055 0.53274 0.59123 1.00000
  H1 H 0.61148 0.46713 0.58573 1.00000
  O1 O 0.24872 0.38302 0.09463 1.00000
  O2 O 0.74823 0.13370 0.40811 1.00000
  O3 O 0.74821 0.11693 0.90809 1.00000
  O4 O 0.24297 0.36296 0.58734 1.00000
  O5 O 0.24742 0.10459 0.44751 1.00000
  O6 O 0.74890 0.35946 0.05355 1.00000
  O7 O 0.73140 0.40021 0.54845 1.00000
  O8 O 0.24851 0.14091 0.94864 1.00000
  O9 O 0.03170 0.13805 0.16280 1.00000
  O10 O 0.96860 0.38535 0.34027 1.00000
  O11 O 0.53619 0.36342 0.83839 1.00000
  O12 O 0.46548 0.11100 0.66123 1.00000
  O13 O 0.96799 0.36263 0.84052 1.00000
  O14 O 0.03270 0.10952 0.66210 1.00000
  O15 O 0.46326 0.13742 0.16320 1.00000
  O16 O 0.53350 0.38775 0.33191 1.00000
  O17 O 0.24714 0.88357 0.09151 1.00000
  O18 O 0.75095 0.63500 0.40205 1.00000
  O19 O 0.75115 0.61913 0.91484 1.00000
  O20 O 0.25268 0.86304 0.59533 1.00000
  O21 O 0.24599 0.61088 0.44758 1.00000
  O22 O 0.74639 0.86381 0.05342 1.00000
  O23 O 0.74995 0.88800 0.55170 1.00000
  O24 O 0.24785 0.63917 0.94900 1.00000
  O25 O 0.03337 0.63901 0.16429 1.00000
  O26 O 0.96540 0.88933 0.33704 1.00000
  O27 O 0.52867 0.85941 0.83836 1.00000
  O28 O 0.49153 0.58946 0.64836 1.00000
  O29 O 0.96039 0.86287 0.83859 1.00000
  O30 O 0.04885 0.61181 0.66847 1.00000
  O31 O 0.46513 0.63959 0.16307 1.00000
  O32 O 0.53341 0.88919 0.33722 1.00000
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