K5Mn2O6

Alexandria ALEX

Alex-ID: agm005672849 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5Mn2O6

Alex-ID

agm005672849

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

517.41

Å³

晶胞参数 a

6.4447

晶胞参数 b

6.4447

晶胞参数 c

13.7439

α 角

82.97

β 角

82.97

γ 角

66.38

组成

元素组成（原子分数）

组成信息

化学式

K5Mn2O6

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0451

eV/atom

形成能

-1.7402

eV/atom

校正后总能量

-152.4431

原始总能量

-137.2922

电子结构

间接带隙

0.1663

直接带隙

0.1839

费米能级态密度

2.8526

总磁矩

14.0000

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

K3MnO4 K3MnO3 KMnO2

计算时间

2023-06-20 08:45:25.980675

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: agm005672849).

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 agm005672849
data_agm005672849
_cell_length_a     6.44467
_cell_length_b     6.44467
_cell_length_c     13.74390
_cell_angle_alpha  82.97112
_cell_angle_beta   82.97113
_cell_angle_gamma  66.38404
_cell_volume       517.40766
_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 0.67019 0.23731 0.99488 1.00000
  K2 K 0.76269 0.32981 0.50512 1.00000
  K3 K 0.32981 0.76269 0.00512 1.00000
  K4 K 0.23731 0.67019 0.49488 1.00000
  K5 K 0.75617 0.93408 0.71093 1.00000
  K6 K 0.06592 0.24383 0.78907 1.00000
  K7 K 0.24383 0.06592 0.28907 1.00000
  K8 K 0.93408 0.75617 0.21093 1.00000
  K9 K 0.36666 0.63334 0.75000 1.00000
  K10 K 0.63334 0.36666 0.25000 1.00000
  Mn1 Mn 0.33453 0.10666 0.57319 1.00000
  Mn2 Mn 0.89334 0.66547 0.92681 1.00000
  Mn3 Mn 0.66547 0.89334 0.42681 1.00000
  Mn4 Mn 0.10666 0.33453 0.07319 1.00000
  O1 O 0.09825 0.03374 0.62416 1.00000
  O2 O 0.96626 0.90175 0.87584 1.00000
  O3 O 0.90175 0.96626 0.37584 1.00000
  O4 O 0.03374 0.09825 0.12416 1.00000
  O5 O 0.36913 0.30950 0.64415 1.00000
  O6 O 0.69050 0.63087 0.85585 1.00000
  O7 O 0.63087 0.69050 0.35585 1.00000
  O8 O 0.30950 0.36913 0.14415 1.00000
  O9 O 0.57018 0.79952 0.55787 1.00000
  O10 O 0.20048 0.42982 0.94213 1.00000
  O11 O 0.42982 0.20048 0.44213 1.00000
  O12 O 0.79952 0.57018 0.05787 1.00000

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