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CNCl

Alexandria ALEX

Alex-ID: agm005694791 · 空间群: Pmmn (#59)

基础信息

化学式
CNCl
Alex-ID
agm005694791
元素数
3
位点数
6
空间群
Pmmn (#59)
晶系
orthorhombic
体积
112.97
ų
晶胞参数 a
2.4140
Å
晶胞参数 b
7.7800
Å
晶胞参数 c
6.0164
Å
α 角
88.92
°
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
CNCl
C
2.00 · 33.3%
N
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4909
eV/atom
形成能
0.1431
eV/atom
校正后总能量
-36.0019
eV
原始总能量
-36.0019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.8764
eV
费米能级态密度
0.8720
总磁矩
0.3747
μB

其他信息

原型 ID

ABC_10805_spg59

分解产物

N2Cl C CCl4

计算时间

2023-06-17 03:13:40.641039

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: agm005694791).

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 agm005694791
data_agm005694791
_cell_length_a     2.41398
_cell_length_b     7.77999
_cell_length_c     6.01639
_cell_angle_alpha  88.91540
_cell_angle_beta   90.00053
_cell_angle_gamma  90.00072
_cell_volume       112.97210
_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
  C1 C 0.10905 0.77977 0.79680 1.00000
  C2 C 0.60904 0.28247 0.70692 1.00000
  N1 N 0.10904 0.28293 0.79412 1.00000
  N2 N 0.60905 0.77931 0.70960 1.00000
  Cl1 Cl 0.10905 0.78146 0.11770 1.00000
  Cl2 Cl 0.60903 0.28079 0.38602 1.00000
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