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CeN2O3

Alexandria ALEX

Alex-ID: agm005695324 · 空间群: C2/c (#15)

基础信息

化学式
CeN2O3
Alex-ID
agm005695324
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
190.53
ų
晶胞参数 a
6.7292
Å
晶胞参数 b
17.0427
Å
晶胞参数 c
4.2570
Å
α 角
118.18
°
β 角
142.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeN2O3
Ce
2.00 · 16.7%
N
4.00 · 33.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.5283
eV/atom
形成能
-1.6550
eV/atom
校正后总能量
-93.2870
eV
原始总能量
-89.0732
eV

电子结构

间接带隙
1.1307
eV
直接带隙
1.1326
eV
费米能级态密度
-0.0256
总磁矩
0.0653
μB

其他信息

原型 ID

AB2C3_2724_spg15

分解产物

N2O CeO2

计算时间

2023-08-29 20:03:27.225918

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: agm005695324).

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 agm005695324
data_agm005695324
_cell_length_a     6.72917
_cell_length_b     17.04272
_cell_length_c     4.25702
_cell_angle_alpha  118.18045
_cell_angle_beta   142.21947
_cell_angle_gamma  89.99979
_cell_volume       190.53206
_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 0.48189 0.25000 0.99999 1.00000
  Ce2 Ce 0.51811 0.75000 0.00001 1.00000
  N1 N 0.37233 0.45001 0.71543 1.00000
  N2 N 0.34311 0.95001 0.71544 1.00000
  N3 N 0.65689 0.04999 0.28456 1.00000
  N4 N 0.62767 0.54999 0.28457 1.00000
  O1 O 0.23067 0.75000 0.99999 1.00000
  O2 O 0.76933 0.25000 0.00001 1.00000
  O3 O 0.88187 0.94014 0.70451 1.00000
  O4 O 0.17736 0.55986 0.29550 1.00000
  O5 O 0.82264 0.44014 0.70450 1.00000
  O6 O 0.11813 0.05986 0.29549 1.00000
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