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KMn2N3

Alexandria ALEX

Alex-ID: agm005690208 · 空间群: Cmcm (#63)

基础信息

化学式
KMn2N3
Alex-ID
agm005690208
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
199.75
ų
晶胞参数 a
4.8070
Å
晶胞参数 b
7.9778
Å
晶胞参数 c
6.5606
Å
α 角
127.45
°
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
KMn2N3
K
2.00 · 16.7%
Mn
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0803
eV/atom
形成能
-0.4034
eV/atom
校正后总能量
-91.4377
eV
原始总能量
-91.4377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
8.1458
总磁矩
1.4750
μB

其他信息

原型 ID

AB2C3_79_spg63

分解产物

KMnN2 MnN

计算时间

2023-08-23 20:45:43.385506

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: agm005690208).

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 agm005690208
data_agm005690208
_cell_length_a     4.80697
_cell_length_b     7.97784
_cell_length_c     6.56062
_cell_angle_alpha  127.44573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       199.74868
_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 0.75000 0.31665 0.63330 1.00000
  K2 K 0.25000 0.68335 0.36670 1.00000
  Mn1 Mn 0.50000 0.15311 0.00000 1.00000
  Mn2 Mn 0.50000 0.84689 1.00000 1.00000
  Mn3 Mn 0.00000 0.84689 1.00000 1.00000
  Mn4 Mn 1.00000 0.15311 0.00000 1.00000
  N1 N 0.25000 0.64807 0.82879 1.00000
  N2 N 0.75000 0.35193 0.17121 1.00000
  N3 N 0.75000 0.81927 0.17121 1.00000
  N4 N 0.25000 0.18073 0.82879 1.00000
  N5 N 0.25000 0.07865 0.15730 1.00000
  N6 N 0.75000 0.92135 0.84270 1.00000
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