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K5Mo2N5

Alexandria ALEX

Alex-ID: agm005662430 · 空间群: C2/m (#12)

基础信息

化学式
K5Mo2N5
Alex-ID
agm005662430
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
284.62
ų
晶胞参数 a
3.5448
Å
晶胞参数 b
8.4552
Å
晶胞参数 c
14.1149
Å
α 角
43.51
°
β 角
82.82
°
γ 角
77.95
°

组成

元素组成(原子分数)
组成信息
化学式
K5Mo2N5
K
5.00 · 41.7%
Mo
2.00 · 16.7%
N
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-0.3828
eV/atom
校正后总能量
-71.5285
eV
原始总能量
-71.5285
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0713
eV
费米能级态密度
3.5440
总磁矩
0.4581
μB

其他信息

原型 ID

A2B5C5_174_spg12

分解产物

K15Mo7N19 K Mo

计算时间

2023-06-19 08:09:31.194673

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: agm005662430).

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 agm005662430
data_agm005662430
_cell_length_a     3.54477
_cell_length_b     8.45518
_cell_length_c     14.11490
_cell_angle_alpha  43.50855
_cell_angle_beta   82.81908
_cell_angle_gamma  77.95086
_cell_volume       284.61648
_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
  K2 K 0.37604 0.19944 0.04971 1.00000
  K3 K 0.76310 0.16209 0.31317 1.00000
  K4 K 0.23690 0.83791 0.68683 1.00000
  K5 K 0.62396 0.80056 0.95029 1.00000
  Mo1 Mo 0.96187 0.27359 0.80281 1.00000
  Mo2 Mo 0.03813 0.72641 0.19719 1.00000
  N1 N 0.94919 0.83022 0.27200 1.00000
  N2 N 0.40880 0.42120 0.76172 1.00000
  N3 N 0.59120 0.57880 0.23828 1.00000
  N4 N 0.05081 0.16978 0.72800 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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