Mn3Mo(ClO3)2

Alexandria ALEX

Alex-ID: agm004662002 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mn3Mo(ClO3)2

Alex-ID

agm004662002

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

172.47

Å³

晶胞参数 a

5.5428

晶胞参数 b

6.1814

晶胞参数 c

6.0048

α 角

120.98

β 角

79.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn3Mo(ClO3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1686

eV/atom

形成能

-1.7694

eV/atom

校正后总能量

-91.8294

原始总能量

-79.0421

电子结构

间接带隙

1.0794

直接带隙

1.1761

费米能级态密度

-0.0028

总磁矩

13.0000

μB

其他信息

原型 ID

AB2C3D6_216_spg12

分解产物

Mn8Cl3O10 MnMoO4 MnCl4 Mn7Cl12O

计算时间

2022-06-28 09:49:19.093470

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: agm004662002).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004662002
data_agm004662002
_cell_length_a     5.54285
_cell_length_b     6.18136
_cell_length_c     6.00481
_cell_angle_alpha  120.97743
_cell_angle_beta   79.64414
_cell_angle_gamma  90.00000
_cell_volume       172.47364
_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 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17569 0.69817 0.39633 1.00000
  Cl2 Cl 0.82431 0.30183 0.60367 1.00000
  O1 O 0.69101 0.29515 0.13001 1.00000
  O2 O 0.30899 0.70485 0.86999 1.00000
  O3 O 0.66811 0.80969 0.61937 1.00000
  O4 O 0.33189 0.19031 0.38063 1.00000
  O5 O 0.30899 0.16514 0.86999 1.00000
  O6 O 0.69101 0.83486 0.13001 1.00000

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