Cr2CdH14(NO2)4

Alexandria ALEX

Alex-ID: agm005280126 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cr2CdH14(NO2)4

Alex-ID

agm005280126

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

288.79

Å³

晶胞参数 a

6.2777

晶胞参数 b

7.1372

晶胞参数 c

7.8351

α 角

109.51

β 角

90.96

γ 角

117.02

组成

元素组成（原子分数）

组成信息

化学式

Cr2CdH14(NO2)4

2.00 · 6.9%

1.00 · 3.4%

14.00 · 48.3%

4.00 · 13.8%

8.00 · 27.6%

能量与稳定性

凸包上方能量

0.1586

eV/atom

形成能

-1.0814

eV/atom

校正后总能量

-168.3626

原始总能量

-158.7183

电子结构

间接带隙

2.8372

直接带隙

2.8883

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8E14_3_spg2

分解产物

H5NO H2O Cr2CdO4 N2

计算时间

2023-06-10 08:03:31.219538

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: agm005280126).

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 agm005280126
data_agm005280126
_cell_length_a     6.27769
_cell_length_b     7.13715
_cell_length_c     7.83510
_cell_angle_alpha  109.50564
_cell_angle_beta   90.95837
_cell_angle_gamma  117.02057
_cell_volume       288.79282
_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
  Cr1 Cr 0.32462 0.67127 0.77448 1.00000
  Cr2 Cr 0.67538 0.32873 0.22552 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77229 0.95027 0.68435 1.00000
  H2 H 0.22771 0.04973 0.31565 1.00000
  H3 H 0.05791 0.14752 0.70252 1.00000
  H4 H 0.94209 0.85248 0.29748 1.00000
  H5 H 0.97637 0.87019 0.62126 1.00000
  H6 H 0.02363 0.12981 0.37874 1.00000
  H7 H 0.42258 0.80607 0.23978 1.00000
  H8 H 0.57742 0.19393 0.76022 1.00000
  H9 H 0.36689 0.71343 0.41432 1.00000
  H10 H 0.63311 0.28657 0.58568 1.00000
  H11 H 0.16167 0.55640 0.20780 1.00000
  H12 H 0.83833 0.44360 0.79220 1.00000
  H13 H 0.42802 0.56172 0.21760 1.00000
  H14 H 0.57198 0.43828 0.78240 1.00000
  N1 N 0.95342 0.99529 0.71696 1.00000
  N2 N 0.04658 0.00471 0.28304 1.00000
  N3 N 0.34627 0.66162 0.27044 1.00000
  N4 N 0.65373 0.33838 0.72956 1.00000
  O1 O 0.56383 0.70930 0.90819 1.00000
  O2 O 0.43617 0.29070 0.09181 1.00000
  O3 O 0.12512 0.71184 0.90139 1.00000
  O4 O 0.87488 0.28816 0.09861 1.00000
  O5 O 0.42388 0.84999 0.66352 1.00000
  O6 O 0.57612 0.15001 0.33648 1.00000
  O7 O 0.18530 0.40588 0.62318 1.00000
  O8 O 0.81470 0.59412 0.37682 1.00000

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