K2MnN4

Alexandria ALEX

Alex-ID: agm005259374 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2MnN4

Alex-ID

agm005259374

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

592.04

Å³

晶胞参数 a

6.4470

晶胞参数 b

7.7388

晶胞参数 c

12.5105

α 角

71.54

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

K2MnN4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.6856

eV/atom

形成能

0.2298

eV/atom

校正后总能量

-166.3020

原始总能量

-166.3020

电子结构

间接带隙

1.1724

直接带隙

1.1858

费米能级态密度

-0.0235

总磁矩

11.8559

μB

其他信息

原型 ID

AB2C4_2462_spg14

分解产物

KMnN2 K3(MnN2)2 KN3

计算时间

2023-05-11 21:51:31.250452

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: agm005259374).

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 agm005259374
data_agm005259374
_cell_length_a     6.44697
_cell_length_b     7.73881
_cell_length_c     12.51050
_cell_angle_alpha  71.53571
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.04091
_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 0.74773 0.92306 0.40562 1.00000
  K2 K 0.24773 0.07694 0.09438 1.00000
  K3 K 0.25227 0.07694 0.59438 1.00000
  K4 K 0.75227 0.92306 0.90562 1.00000
  K5 K 0.77410 0.47533 0.34627 1.00000
  K6 K 0.27410 0.52467 0.15373 1.00000
  K7 K 0.22590 0.52467 0.65373 1.00000
  K8 K 0.72590 0.47533 0.84627 1.00000
  Mn1 Mn 0.75375 0.28739 0.13539 1.00000
  Mn2 Mn 0.25375 0.71261 0.36461 1.00000
  Mn3 Mn 0.24625 0.71261 0.86461 1.00000
  Mn4 Mn 0.74625 0.28739 0.63539 1.00000
  N1 N 0.96953 0.24856 0.21425 1.00000
  N2 N 0.46953 0.75144 0.28575 1.00000
  N3 N 0.03047 0.75144 0.78575 1.00000
  N4 N 0.53047 0.24856 0.71425 1.00000
  N5 N 0.54801 0.22605 0.22123 1.00000
  N6 N 0.04801 0.77395 0.27877 1.00000
  N7 N 0.45199 0.77395 0.77877 1.00000
  N8 N 0.95199 0.22605 0.72123 1.00000
  N9 N 0.73690 0.51272 0.06647 1.00000
  N10 N 0.23690 0.48728 0.43353 1.00000
  N11 N 0.26310 0.48728 0.93353 1.00000
  N12 N 0.76310 0.51272 0.56647 1.00000
  N13 N 0.75810 0.17040 0.04265 1.00000
  N14 N 0.25810 0.82960 0.45735 1.00000
  N15 N 0.24190 0.82960 0.95735 1.00000
  N16 N 0.74190 0.17040 0.54265 1.00000

获取直接链接