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KCe2N3

Alexandria ALEX

Alex-ID: agm005806005 · 空间群: P2_1/m (#11)

基础信息

化学式
KCe2N3
Alex-ID
agm005806005
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
206.92
ų
晶胞参数 a
3.5951
Å
晶胞参数 b
6.3880
Å
晶胞参数 c
9.2798
Å
α 角
103.85
°
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
KCe2N3
K
2.00 · 16.7%
Ce
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0489
eV/atom
形成能
-1.2253
eV/atom
校正后总能量
-88.3584
eV
原始总能量
-88.3584
eV

电子结构

间接带隙
1.0523
eV
直接带隙
1.1881
eV
费米能级态密度
-0.0229
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1152_spg11

分解产物

Ce3N4 K KN3

计算时间

2023-08-23 20:51:18.186486

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: agm005806005).

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 agm005806005
data_agm005806005
_cell_length_a     3.59510
_cell_length_b     6.38800
_cell_length_c     9.27976
_cell_angle_alpha  103.85054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.91808
_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 0.25000 0.52655 0.84154 1.00000
  K2 K 0.75000 0.47345 0.15846 1.00000
  Ce1 Ce 0.25000 0.75196 0.49290 1.00000
  Ce2 Ce 0.75000 0.24804 0.50710 1.00000
  Ce3 Ce 0.75000 0.00862 0.83450 1.00000
  Ce4 Ce 0.25000 0.99138 0.16550 1.00000
  N1 N 0.75000 0.67405 0.63083 1.00000
  N2 N 0.25000 0.32595 0.36917 1.00000
  N3 N 0.75000 0.90381 0.35981 1.00000
  N4 N 0.25000 0.09619 0.64019 1.00000
  N5 N 0.25000 0.16324 0.97905 1.00000
  N6 N 0.75000 0.83676 0.02095 1.00000
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