导航

HEAS Data Platform · 材料科学计算数据库

Zn2H7F

Alexandria ALEX

Alex-ID: agm006196350 · 空间群: P1 (#1)

基础信息

化学式
Zn2H7F
Alex-ID
agm006196350
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
130.68
ų
晶胞参数 a
2.8525
Å
晶胞参数 b
9.7767
Å
晶胞参数 c
10.2390
Å
α 角
146.07
°
β 角
96.04
°
γ 角
66.34
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H7F
H
7.00 · 70.0%
Zn
2.00 · 20.0%
F
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-0.4207
eV/atom
校正后总能量
-30.8624
eV
原始总能量
-30.8624
eV

电子结构

间接带隙
4.0334
eV
直接带隙
4.3022
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_983_spg2

分解产物

H9F Zn ZnF2

计算时间

2023-11-18 19:41:16

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: agm006196350).

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 agm006196350
data_agm006196350
_cell_length_a     2.85252
_cell_length_b     9.77673
_cell_length_c     10.23902
_cell_angle_alpha  146.07478
_cell_angle_beta   96.04325
_cell_angle_gamma  66.33779
_cell_volume       130.68276
_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 0.88060 0.87858 0.31225 1.00000
  H2 H 0.98206 0.93310 0.78040 1.00000
  H3 H 0.43762 0.62297 0.81154 1.00000
  H4 H 0.20239 0.21898 0.25083 1.00000
  H5 H 0.69723 0.66466 0.37260 1.00000
  H6 H 0.34129 0.24779 0.33237 1.00000
  H7 H 0.67642 0.51829 0.78094 1.00000
  Zn1 Zn 0.44810 0.93280 0.68986 1.00000
  Zn2 Zn 0.56528 0.72937 0.25824 1.00000
  F1 F 0.00140 0.31086 0.87913 1.00000
获取直接链接