CdNO4

Alexandria ALEX

Alex-ID: agm005277311 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

CdNO4

Alex-ID

agm005277311

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

362.82

Å³

晶胞参数 a

4.0409

晶胞参数 b

8.2020

晶胞参数 c

10.9471

α 角

90.00

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

CdNO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1957

eV/atom

形成能

-0.8927

eV/atom

校正后总能量

-136.2605

原始总能量

-125.0238

电子结构

间接带隙

0.0000

直接带隙

0.0654

费米能级态密度

10.2507

总磁矩

4.1537

μB

其他信息

原型 ID

ABC4_914_spg19

分解产物

Cd(NO5)2 Cd(NO3)2 CdO

计算时间

2023-05-09 23:15:59.502134

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: agm005277311).

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 agm005277311
data_agm005277311
_cell_length_a     4.04087
_cell_length_b     8.20196
_cell_length_c     10.94712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.82088
_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 0.90642 0.71321 0.37444 1.00000
  Cd2 Cd 0.59358 0.28679 0.87444 1.00000
  Cd3 Cd 0.40642 0.78679 0.62556 1.00000
  Cd4 Cd 0.09358 0.21321 0.12556 1.00000
  N1 N 0.77213 0.85906 0.13529 1.00000
  N2 N 0.72787 0.14094 0.63529 1.00000
  N3 N 0.27213 0.64094 0.86471 1.00000
  N4 N 0.22787 0.35906 0.36471 1.00000
  O1 O 0.66136 0.90629 0.03659 1.00000
  O2 O 0.83864 0.09371 0.53659 1.00000
  O3 O 0.16136 0.59371 0.96341 1.00000
  O4 O 0.33864 0.40629 0.46341 1.00000
  O5 O 0.96509 0.94866 0.20170 1.00000
  O6 O 0.53491 0.05134 0.70170 1.00000
  O7 O 0.46509 0.55134 0.79830 1.00000
  O8 O 0.03491 0.44866 0.29830 1.00000
  O9 O 0.69872 0.71843 0.17808 1.00000
  O10 O 0.80128 0.28157 0.67808 1.00000
  O11 O 0.19872 0.78157 0.82192 1.00000
  O12 O 0.30128 0.21843 0.32192 1.00000
  O13 O 0.40728 0.79446 0.42242 1.00000
  O14 O 0.09272 0.20554 0.92242 1.00000
  O15 O 0.90728 0.70554 0.57758 1.00000
  O16 O 0.59272 0.29446 0.07758 1.00000

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