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K3Mn2O4

Alexandria ALEX

Alex-ID: agm005641877 · 空间群: C2/c (#15)

基础信息

化学式
K3Mn2O4
Alex-ID
agm005641877
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
317.77
ų
晶胞参数 a
5.8491
Å
晶胞参数 b
7.4884
Å
晶胞参数 c
7.4884
Å
α 角
75.69
°
β 角
89.25
°
γ 角
89.25
°

组成

元素组成(原子分数)
组成信息
化学式
K3Mn2O4
K
6.00 · 33.3%
Mn
4.00 · 22.2%
O
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
-1.7346
eV/atom
校正后总能量
-114.1792
eV
原始总能量
-101.8375
eV

电子结构

间接带隙
0.0249
eV
直接带隙
0.1637
eV
费米能级态密度
4.9364
总磁矩
18.0000
μB

其他信息

原型 ID

A2B3C4_14_spg15

分解产物

K3MnO3 KMnO2 K2Mn2O3

计算时间

2023-06-27 20:13:43.631679

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: agm005641877).

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 agm005641877
data_agm005641877
_cell_length_a     5.84913
_cell_length_b     7.48836
_cell_length_c     7.48837
_cell_angle_alpha  75.68613
_cell_angle_beta   89.24822
_cell_angle_gamma  89.24845
_cell_volume       317.76773
_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 0.95906 0.96727 0.25340 1.00000
  K2 K 0.54094 0.74659 0.03273 1.00000
  K3 K 0.04094 0.03273 0.74660 1.00000
  K4 K 0.45906 0.25341 0.96727 1.00000
  K5 K 0.25000 0.60365 0.39635 1.00000
  K6 K 0.75000 0.39635 0.60365 1.00000
  Mn1 Mn 0.41437 0.17547 0.40639 1.00000
  Mn2 Mn 0.08563 0.59361 0.82453 1.00000
  Mn3 Mn 0.58563 0.82453 0.59361 1.00000
  Mn4 Mn 0.91437 0.40639 0.17547 1.00000
  O1 O 0.50275 0.94397 0.32357 1.00000
  O2 O 0.99725 0.67643 0.05603 1.00000
  O3 O 0.49725 0.05604 0.67643 1.00000
  O4 O 0.00275 0.32357 0.94396 1.00000
  O5 O 0.09419 0.26591 0.39259 1.00000
  O6 O 0.40582 0.60741 0.73409 1.00000
  O7 O 0.90582 0.73409 0.60741 1.00000
  O8 O 0.59417 0.39259 0.26592 1.00000
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