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MgClO4

Alexandria ALEX

Alex-ID: agm005772776 · 空间群: C222_1 (#20)

基础信息

化学式
MgClO4
Alex-ID
agm005772776
元素数
3
位点数
12
空间群
C222_1 (#20)
晶系
orthorhombic
体积
178.55
ų
晶胞参数 a
5.1585
Å
晶胞参数 b
5.1585
Å
晶胞参数 c
7.0378
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.55
°

组成

元素组成(原子分数)
组成信息
化学式
MgClO4
Mg
2.00 · 16.7%
Cl
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4102
eV/atom
形成能
-1.0114
eV/atom
校正后总能量
-57.4995
eV
原始总能量
-51.8811
eV

电子结构

间接带隙
0.7799
eV
直接带隙
0.8162
eV
费米能级态密度
-0.1882
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_3019_spg20

分解产物

Mg(ClO3)2 MgO8 MgO

计算时间

2023-07-30 22:27:14.867493

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: agm005772776).

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 agm005772776
data_agm005772776
_cell_length_a     5.15847
_cell_length_b     5.15847
_cell_length_c     7.03778
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  107.55413
_cell_volume       178.55316
_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 0.80753 0.19247 0.75000 1.00000
  Mg2 Mg 0.19247 0.80753 0.25000 1.00000
  Cl1 Cl 0.64910 0.64910 1.00000 1.00000
  Cl2 Cl 0.35090 0.35090 0.50000 1.00000
  O1 O 0.21910 0.19788 0.32389 1.00000
  O2 O 0.78090 0.80212 0.82389 1.00000
  O3 O 0.19788 0.21910 0.67611 1.00000
  O4 O 0.61047 0.21902 0.51517 1.00000
  O5 O 0.80212 0.78090 0.17611 1.00000
  O6 O 0.78098 0.38953 0.98483 1.00000
  O7 O 0.21902 0.61047 0.48483 1.00000
  O8 O 0.38953 0.78098 0.01517 1.00000
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