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CdNO

Alexandria ALEX

Alex-ID: agm005608073 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
CdNO
Alex-ID
agm005608073
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
217.02
ų
晶胞参数 a
3.2741
Å
晶胞参数 b
6.5080
Å
晶胞参数 c
10.2076
Å
α 角
93.80
°
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
CdNO
Cd
4.00 · 33.3%
N
4.00 · 33.3%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9238
eV/atom
校正后总能量
-66.4227
eV
原始总能量
-63.6135
eV

电子结构

间接带隙
0.0382
eV
直接带隙
0.0419
eV
费米能级态密度
1.4152
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8412_spg14

分解产物

CdNO

计算时间

2023-06-18 03:10:40.517012

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: agm005608073).

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 agm005608073
data_agm005608073
_cell_length_a     3.27409
_cell_length_b     6.50796
_cell_length_c     10.20756
_cell_angle_alpha  93.79907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.02091
_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
  Cd1 Cd 0.75006 0.38728 0.61975 1.00000
  Cd2 Cd 0.25006 0.11272 0.38025 1.00000
  Cd3 Cd 0.24994 0.61272 0.38025 1.00000
  Cd4 Cd 0.74994 0.88728 0.61975 1.00000
  N1 N 0.54804 0.96105 0.95228 1.00000
  N2 N 0.04804 0.53895 0.04772 1.00000
  N3 N 0.45196 0.03895 0.04772 1.00000
  N4 N 0.95196 0.46105 0.95228 1.00000
  O1 O 0.75037 0.36244 0.37822 1.00000
  O2 O 0.25037 0.13756 0.62178 1.00000
  O3 O 0.24963 0.63756 0.62178 1.00000
  O4 O 0.74963 0.86244 0.37822 1.00000
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