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CdH6C2I2(NO)2

Alexandria ALEX

Alex-ID: agm005286497 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CdH6C2I2(NO)2
Alex-ID
agm005286497
元素数
6
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
258.02
ų
晶胞参数 a
4.2870
Å
晶胞参数 b
8.0778
Å
晶胞参数 c
8.4190
Å
α 角
117.29
°
β 角
94.72
°
γ 角
89.88
°

组成

元素组成（原子分数）
组成信息
化学式
CdH6C2I2(NO)2
Cd
1.00 · 6.7%
H
6.00 · 40.0%
C
2.00 · 13.3%
I
2.00 · 13.3%
N
2.00 · 13.3%
O
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0774
eV/atom
形成能
-0.7516
eV/atom
校正后总能量
-79.0048
eV
原始总能量
-77.6002
eV

电子结构

间接带隙
2.7901
eV
直接带隙
2.7921
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2E2F6_0_spg2

分解产物

H6C(NO)2 CdI2 C

计算时间

2023-05-06 22:00:09.014941

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: agm005286497).

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 agm005286497
data_agm005286497
_cell_length_a     4.28697
_cell_length_b     8.07784
_cell_length_c     8.41895
_cell_angle_alpha  117.28542
_cell_angle_beta   94.71634
_cell_angle_gamma  89.88190
_cell_volume       258.01828
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.60876 0.36638 0.02651 1.00000
  H2 H 0.39124 0.63362 0.97349 1.00000
  H3 H 0.77378 0.15057 0.89328 1.00000
  H4 H 0.22622 0.84943 0.10672 1.00000
  H5 H 0.73020 0.18788 0.63793 1.00000
  H6 H 0.26980 0.81212 0.36207 1.00000
  C1 C 0.64583 0.29921 0.76103 1.00000
  C2 C 0.35417 0.70079 0.23897 1.00000
  I1 I 0.98426 0.21568 0.32253 1.00000
  I2 I 0.01574 0.78432 0.67747 1.00000
  N1 N 0.67692 0.27011 0.90408 1.00000
  N2 N 0.32308 0.72989 0.09592 1.00000
  O1 O 0.53116 0.44298 0.76050 1.00000
  O2 O 0.46884 0.55702 0.23950 1.00000
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