Ce3Se2NO

Alexandria ALEX

Alex-ID: agm005269730 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ce3Se2NO

Alex-ID

agm005269730

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

458.51

Å³

晶胞参数 a

12.4114

晶胞参数 b

12.4114

晶胞参数 c

9.3896

α 角

84.45

β 角

84.45

γ 角

18.57

组成

元素组成（原子分数）

组成信息

化学式

Ce3Se2NO

9.00 · 42.9%

6.00 · 28.6%

3.00 · 14.3%

能量与稳定性

凸包上方能量

0.0230

eV/atom

形成能

-2.3251

eV/atom

校正后总能量

-161.9083

原始总能量

-159.8015

电子结构

间接带隙

0.0000

直接带隙

0.0068

费米能级态密度

43.1249

总磁矩

8.4404

μB

其他信息

原型 ID

ABC2D3_93_spg8

分解产物

Ce2SeNO CeSe

计算时间

2022-12-13 02:34:28.912083

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: agm005269730).

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 agm005269730
data_agm005269730
_cell_length_a     12.41141
_cell_length_b     12.41141
_cell_length_c     9.38963
_cell_angle_alpha  84.44548
_cell_angle_beta   84.44548
_cell_angle_gamma  18.57454
_cell_volume       458.51462
_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
  Ce1 Ce 0.46200 0.46200 0.67908 1.00000
  Ce2 Ce 0.53897 0.53897 0.32027 1.00000
  Ce3 Ce 0.09011 0.09011 0.64658 1.00000
  Ce4 Ce 0.90774 0.90774 0.35349 1.00000
  Ce5 Ce 0.18755 0.18755 0.01144 1.00000
  Ce6 Ce 0.81263 0.81263 0.98914 1.00000
  Ce7 Ce 0.00038 0.00038 0.99474 1.00000
  Ce8 Ce 0.27945 0.27945 0.66326 1.00000
  Ce9 Ce 0.72017 0.72017 0.33758 1.00000
  Se1 Se 0.13262 0.13262 0.32692 1.00000
  Se2 Se 0.86700 0.86700 0.67179 1.00000
  Se3 Se 0.41164 0.41164 0.03159 1.00000
  Se4 Se 0.58913 0.58913 0.97654 1.00000
  Se5 Se 0.31049 0.31049 0.32941 1.00000
  Se6 Se 0.68893 0.68893 0.67283 1.00000
  N1 N 0.27626 0.27626 0.90026 1.00000
  N2 N 0.72423 0.72423 0.10065 1.00000
  N3 N 0.00188 0.00188 0.75614 1.00000
  O1 O 0.44768 0.44768 0.43014 1.00000
  O2 O 0.55248 0.55248 0.56247 1.00000
  O3 O 0.99868 0.99868 0.24567 1.00000

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