Mn7Br12O

Alexandria ALEX

Alex-ID: agm005802855 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Mn7Br12O

Alex-ID

agm005802855

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

543.86

Å³

晶胞参数 a

8.7143

晶胞参数 b

8.7143

晶胞参数 c

8.7143

α 角

107.47

β 角

107.47

γ 角

107.47

组成

元素组成（原子分数）

组成信息

化学式

Mn7Br12O

7.00 · 35.0%

12.00 · 60.0%

1.00 · 5.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0138

eV/atom

校正后总能量

-109.4949

原始总能量

-97.0266

电子结构

间接带隙

2.6639

直接带隙

2.8361

费米能级态密度

0.0000

总磁矩

34.9780

μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Mn7Br12O

计算时间

2023-07-16 04:28:32.636058

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: agm005802855).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005802855
data_agm005802855
_cell_length_a     8.71434
_cell_length_b     8.71434
_cell_length_c     8.71434
_cell_angle_alpha  107.47288
_cell_angle_beta   107.47289
_cell_angle_gamma  107.47289
_cell_volume       543.85820
_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 0.97101 0.69653 0.90310 1.00000
  Mn2 Mn 0.30347 0.09690 0.02899 1.00000
  Mn3 Mn 0.09690 0.02899 0.30347 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.90310 0.97101 0.69653 1.00000
  Mn6 Mn 0.69653 0.90310 0.97101 1.00000
  Mn7 Mn 0.02899 0.30347 0.09690 1.00000
  Br1 Br 0.92472 0.30068 0.78289 1.00000
  Br2 Br 0.69932 0.21711 0.07528 1.00000
  Br3 Br 0.44193 0.15204 0.37552 1.00000
  Br4 Br 0.84796 0.62448 0.55807 1.00000
  Br5 Br 0.21711 0.07528 0.69932 1.00000
  Br6 Br 0.62448 0.55807 0.84796 1.00000
  Br7 Br 0.37552 0.44193 0.15204 1.00000
  Br8 Br 0.78289 0.92472 0.30068 1.00000
  Br9 Br 0.15204 0.37552 0.44193 1.00000
  Br10 Br 0.55807 0.84796 0.62448 1.00000
  Br11 Br 0.30068 0.78289 0.92472 1.00000
  Br12 Br 0.07528 0.69932 0.21711 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000

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