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MnI2Cl

Alexandria ALEX

Alex-ID: agm005697909 · 空间群: Pnna (#52)

基础信息

化学式
MnI2Cl
Alex-ID
agm005697909
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
511.29
ų
晶胞参数 a
6.4545
Å
晶胞参数 b
7.0268
Å
晶胞参数 c
11.2732
Å
α 角
90.01
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnI2Cl
Mn
4.00 · 25.0%
I
8.00 · 50.0%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0779
eV/atom
形成能
-0.6389
eV/atom
校正后总能量
-64.3174
eV
原始总能量
-64.3174
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
8.4737
总磁矩
15.9997
μB

其他信息

原型 ID

ABC2_9048_spg33

分解产物

MnI2 I MnCl2

计算时间

2023-07-11 22:15:14.513897

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: agm005697909).

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 agm005697909
data_agm005697909
_cell_length_a     6.45450
_cell_length_b     7.02681
_cell_length_c     11.27318
_cell_angle_alpha  90.01305
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       511.28981
_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 1.00000 0.25002 0.60200 1.00000
  Mn2 Mn 0.00000 0.74998 0.39800 1.00000
  Mn3 Mn 0.50000 0.24998 0.89800 1.00000
  Mn4 Mn 0.50000 0.75002 0.10200 1.00000
  I1 I 0.73034 0.92732 0.92036 1.00000
  I2 I 0.26966 0.07268 0.07964 1.00000
  I3 I 0.23034 0.57268 0.57964 1.00000
  I4 I 0.76966 0.42732 0.42036 1.00000
  I5 I 0.73028 0.42729 0.07960 1.00000
  I6 I 0.26972 0.57271 0.92040 1.00000
  I7 I 0.23028 0.07271 0.42040 1.00000
  I8 I 0.76972 0.92729 0.57960 1.00000
  Cl1 Cl 0.24990 0.63653 0.25001 1.00000
  Cl2 Cl 0.75010 0.36347 0.74999 1.00000
  Cl3 Cl 0.74990 0.86347 0.24999 1.00000
  Cl4 Cl 0.25010 0.13653 0.75001 1.00000
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