Mn(CdBr3)3

Alexandria ALEX

Alex-ID: agm005999172 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Mn(CdBr3)3

Alex-ID

agm005999172

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

904.00

Å³

晶胞参数 a

9.6367

晶胞参数 b

10.3647

晶胞参数 c

11.3041

α 角

77.39

β 角

64.77

γ 角

62.30

组成

元素组成（原子分数）

组成信息

化学式

Mn(CdBr3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0875

eV/atom

形成能

-0.7056

eV/atom

校正后总能量

-72.3372

原始总能量

-72.3372

电子结构

间接带隙

0.3128

直接带隙

0.3413

费米能级态密度

2.6753

总磁矩

7.9994

μB

其他信息

原型 ID

AB3C9_324_spg9

分解产物

MnBr3 CdBr2

计算时间

2023-08-11 12:10:37.879440

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: agm005999172).

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 agm005999172
data_agm005999172
_cell_length_a     9.63666
_cell_length_b     10.36471
_cell_length_c     11.30408
_cell_angle_alpha  77.38815
_cell_angle_beta   64.77038
_cell_angle_gamma  62.29762
_cell_volume       903.99915
_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 0.01765 0.50876 0.00888 1.00000
  Mn2 Mn 0.46472 0.00876 0.50888 1.00000
  Cd1 Cd 0.78746 0.59405 0.70198 1.00000
  Cd2 Cd 0.91652 0.09405 0.20198 1.00000
  Cd3 Cd 0.03027 0.92050 0.81568 1.00000
  Cd4 Cd 0.23355 0.42050 0.31568 1.00000
  Cd5 Cd 0.56569 0.23974 0.73943 1.00000
  Cd6 Cd 0.45514 0.73974 0.23943 1.00000
  Br1 Br 0.35549 0.14080 0.30829 1.00000
  Br2 Br 0.19542 0.64080 0.80829 1.00000
  Br3 Br 0.30549 0.27992 0.96261 1.00000
  Br4 Br 0.45197 0.77992 0.46261 1.00000
  Br5 Br 0.16974 0.10331 0.66077 1.00000
  Br6 Br 0.06618 0.60331 0.16077 1.00000
  Br7 Br 0.74949 0.73732 0.04366 1.00000
  Br8 Br 0.46954 0.23732 0.54366 1.00000
  Br9 Br 0.76654 0.91858 0.37367 1.00000
  Br10 Br 0.94120 0.41858 0.87367 1.00000
  Br11 Br 0.52061 0.83783 0.73250 1.00000
  Br12 Br 0.90906 0.33783 0.23250 1.00000
  Br13 Br 0.50559 0.47805 0.19537 1.00000
  Br14 Br 0.82099 0.97805 0.69537 1.00000
  Br15 Br 0.73567 0.40195 0.61993 1.00000
  Br16 Br 0.24244 0.90195 0.11993 1.00000
  Br17 Br 0.81523 0.09669 0.01508 1.00000
  Br18 Br 0.07300 0.59669 0.51508 1.00000

获取直接链接