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KMnI6

Alexandria ALEX

Alex-ID: agm005752156 · 空间群: C2/m (#12)

基础信息

化学式
KMnI6
Alex-ID
agm005752156
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
324.59
ų
晶胞参数 a
6.7581
Å
晶胞参数 b
7.2109
Å
晶胞参数 c
7.2109
Å
α 角
75.04
°
β 角
79.72
°
γ 角
100.28
°

组成

元素组成(原子分数)
组成信息
化学式
KMnI6
K
1.00 · 12.5%
Mn
1.00 · 12.5%
I
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
-0.4236
eV/atom
校正后总能量
-22.9612
eV
原始总能量
-22.9612
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
8.6860
总磁矩
2.5671
μB

其他信息

原型 ID

ABC6_31_spg12

分解产物

K2MnI4 MnI2 I

计算时间

2023-07-24 22:15:42.905978

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: agm005752156).

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 agm005752156
data_agm005752156
_cell_length_a     6.75807
_cell_length_b     7.21092
_cell_length_c     7.21092
_cell_angle_alpha  75.04337
_cell_angle_beta   79.71682
_cell_angle_gamma  100.28320
_cell_volume       324.58748
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29053 0.26443 0.06765 1.00000
  I2 I 0.29053 0.93235 0.73557 1.00000
  I3 I 0.70947 0.06765 0.26443 1.00000
  I4 I 0.70947 0.73557 0.93235 1.00000
  I5 I 0.05554 0.70804 0.29196 1.00000
  I6 I 0.94446 0.29196 0.70804 1.00000
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