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MnMoClO4

Alexandria ALEX

Alex-ID: agm018847166 · 空间群: C2/m (#12)

基础信息

化学式
MnMoClO4
Alex-ID
agm018847166
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
253.51
ų
晶胞参数 a
5.6396
Å
晶胞参数 b
5.6396
Å
晶胞参数 c
9.1996
Å
α 角
69.79
°
β 角
110.21
°
γ 角
106.08
°

组成

元素组成(原子分数)
组成信息
化学式
MnMoClO4
Mn
2.00 · 14.3%
Mo
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.8943
eV/atom
校正后总能量
-108.6950
eV
原始总能量
-92.6530
eV

电子结构

间接带隙
1.1289
eV
直接带隙
1.1456
eV
费米能级态密度
-0.0084
总磁矩
7.9662
μB

其他信息

原型 ID

ABCD4_521_spg12

分解产物

MnO2 MnMoO4 MnCl4 MoO3

计算时间

2024-12-09 05:48:44

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: agm018847166).

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 agm018847166
data_agm018847166
_cell_length_a     5.63961
_cell_length_b     5.63961
_cell_length_c     9.19957
_cell_angle_alpha  69.78950
_cell_angle_beta   110.21050
_cell_angle_gamma  106.08304
_cell_volume       253.50885
_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
  Mn1 Mn 0.05202 0.94798 0.72083 1.00000
  Mn2 Mn 0.94798 0.05202 0.27917 1.00000
  Mo1 Mo 0.69029 0.30971 0.82214 1.00000
  Mo2 Mo 0.30971 0.69029 0.17786 1.00000
  Cl1 Cl 0.79523 0.20477 0.42263 1.00000
  Cl2 Cl 0.20477 0.79523 0.57737 1.00000
  O1 O 0.25345 0.74655 0.96838 1.00000
  O2 O 0.74655 0.25345 0.03162 1.00000
  O3 O 0.22012 0.35081 0.26894 1.00000
  O4 O 0.12308 0.87692 0.20333 1.00000
  O5 O 0.35081 0.22012 0.73106 1.00000
  O6 O 0.64919 0.77988 0.26894 1.00000
  O7 O 0.87692 0.12308 0.79667 1.00000
  O8 O 0.77988 0.64919 0.73106 1.00000
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