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H7C2Cl

Alexandria ALEX

Alex-ID: agm006200329 · 空间群: R-3m (#166)

基础信息

化学式
H7C2Cl
Alex-ID
agm006200329
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
101.17
ų
晶胞参数 a
4.6483
Å
晶胞参数 b
6.6057
Å
晶胞参数 c
6.6025
Å
α 角
60.02
°
β 角
45.17
°
γ 角
44.72
°

组成

元素组成(原子分数)
组成信息
化学式
H7C2Cl
H
7.00 · 70.0%
C
2.00 · 20.0%
Cl
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2286
eV/atom
形成能
-0.2290
eV/atom
校正后总能量
-44.6698
eV
原始总能量
-44.6698
eV

电子结构

间接带隙
1.7746
eV
直接带隙
1.7824
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_524_spg12

分解产物

H4C C HCl

计算时间

2024-01-30 12:10:12

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: agm006200329).

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 agm006200329
data_agm006200329
_cell_length_a     4.64826
_cell_length_b     6.60575
_cell_length_c     6.60251
_cell_angle_alpha  60.01531
_cell_angle_beta   45.17074
_cell_angle_gamma  44.72236
_cell_volume       101.17325
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.03743 0.22689 0.22609 1.00000
  H3 H 0.03718 0.50967 0.22641 1.00000
  H4 H 0.96283 0.49033 0.77359 1.00000
  H5 H 0.04338 0.22474 0.50718 1.00000
  H6 H 0.95661 0.77526 0.49282 1.00000
  H7 H 0.96257 0.77311 0.77391 1.00000
  C1 C 0.02579 0.65787 0.65838 1.00000
  C2 C 0.97421 0.34213 0.34162 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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