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Ce4N2O3

Alexandria ALEX

Alex-ID: agm005688061 · 空间群: C2/m (#12)

基础信息

化学式
Ce4N2O3
Alex-ID
agm005688061
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
156.41
ų
晶胞参数 a
3.5790
Å
晶胞参数 b
6.2064
Å
晶胞参数 c
7.6066
Å
α 角
80.59
°
β 角
76.39
°
γ 角
73.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4N2O3
Ce
4.00 · 44.4%
N
2.00 · 22.2%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1591
eV/atom
形成能
-2.6924
eV/atom
校正后总能量
-78.7463
eV
原始总能量
-76.6395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
13.4532
总磁矩
3.3830
μB

其他信息

原型 ID

A2B3C4_992_spg12

分解产物

Ce5N4O Ce4N3O Ce7O12

计算时间

2023-06-27 18:34:15.715563

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: agm005688061).

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 agm005688061
data_agm005688061
_cell_length_a     3.57903
_cell_length_b     6.20644
_cell_length_c     7.60656
_cell_angle_alpha  80.58719
_cell_angle_beta   76.39309
_cell_angle_gamma  73.24191
_cell_volume       156.41423
_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 0.75639 0.16378 0.32344 1.00000
  Ce2 Ce 0.24361 0.83622 0.67656 1.00000
  Ce3 Ce 0.41739 0.27989 0.88534 1.00000
  Ce4 Ce 0.58261 0.72011 0.11466 1.00000
  N1 N 0.63829 0.08958 0.63384 1.00000
  N2 N 0.36171 0.91042 0.36616 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.18783 0.43891 0.18543 1.00000
  O3 O 0.81217 0.56109 0.81457 1.00000
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