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H7C2F

Alexandria ALEX

Alex-ID: agm006196340 · 空间群: P1 (#1)

基础信息

化学式
H7C2F
Alex-ID
agm006196340
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
83.80
ų
晶胞参数 a
5.0890
Å
晶胞参数 b
5.0783
Å
晶胞参数 c
8.1730
Å
α 角
140.70
°
β 角
40.18
°
γ 角
119.56
°

组成

元素组成(原子分数)
组成信息
化学式
H7C2F
H
7.00 · 70.0%
C
2.00 · 20.0%
F
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0581
eV/atom
形成能
-0.5999
eV/atom
校正后总能量
-48.5451
eV
原始总能量
-48.5451
eV

电子结构

间接带隙
7.0036
eV
直接带隙
7.1472
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1530_spg1

分解产物

H4C C HF

计算时间

2023-10-25 16:58:06

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: agm006196340).

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 agm006196340
data_agm006196340
_cell_length_a     5.08904
_cell_length_b     5.07830
_cell_length_c     8.17301
_cell_angle_alpha  140.70329
_cell_angle_beta   40.18066
_cell_angle_gamma  119.56214
_cell_volume       83.79777
_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 0.17238 0.75118 0.22838 1.00000
  H2 H 0.66791 0.12608 0.91232 1.00000
  H3 H 0.38038 0.74381 0.82609 1.00000
  H4 H 0.10293 0.25314 0.26391 1.00000
  H5 H 0.44403 0.64484 0.35604 1.00000
  H6 H 0.46755 0.13373 0.31467 1.00000
  H7 H 0.72871 0.61407 0.87706 1.00000
  C1 C 0.39671 0.00963 0.02846 1.00000
  C2 C 0.44357 0.86910 0.11702 1.00000
  F1 F 0.42822 0.91182 0.54420 1.00000
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