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ZnB2F6

Alexandria ALEX

Alex-ID: agm003499786 · 空间群: C2/c (#15)

基础信息

化学式
ZnB2F6
Alex-ID
agm003499786
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
317.86
ų
晶胞参数 a
5.8988
Å
晶胞参数 b
8.3081
Å
晶胞参数 c
8.3081
Å
α 角
58.67
°
β 角
69.28
°
γ 角
69.28
°

组成

元素组成(原子分数)
组成信息
化学式
ZnB2F6
Zn
2.00 · 11.1%
B
4.00 · 22.2%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
-2.6472
eV/atom
校正后总能量
-93.9633
eV
原始总能量
-93.9633
eV

电子结构

间接带隙
1.7107
eV
直接带隙
1.7643
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_778_spg15

分解产物

BF3 Zn

计算时间

2022-02-23 13:21:14.264838

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: agm003499786).

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 agm003499786
data_agm003499786
_cell_length_a     5.89884
_cell_length_b     8.30814
_cell_length_c     8.30814
_cell_angle_alpha  58.66654
_cell_angle_beta   69.27998
_cell_angle_gamma  69.27998
_cell_volume       317.85717
_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
  Zn1 Zn 0.25000 0.05496 0.94504 1.00000
  Zn2 Zn 0.75000 0.94504 0.05496 1.00000
  B1 B 0.36953 0.55729 0.77804 1.00000
  B2 B 0.13047 0.22196 0.44271 1.00000
  B3 B 0.63047 0.44271 0.22196 1.00000
  B4 B 0.86953 0.77804 0.55729 1.00000
  F1 F 0.45243 0.61959 0.58910 1.00000
  F2 F 0.04757 0.41090 0.38041 1.00000
  F3 F 0.54757 0.38041 0.41090 1.00000
  F4 F 0.95243 0.58910 0.61959 1.00000
  F5 F 0.99897 0.89985 0.40283 1.00000
  F6 F 0.50103 0.59717 0.10015 1.00000
  F7 F 0.00103 0.10015 0.59717 1.00000
  F8 F 0.49897 0.40283 0.89985 1.00000
  F9 F 0.15521 0.65167 0.84449 1.00000
  F10 F 0.34479 0.15551 0.34833 1.00000
  F11 F 0.84479 0.34833 0.15551 1.00000
  F12 F 0.65521 0.84449 0.65167 1.00000
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