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AgH6F12

Alexandria ALEX

Alex-ID: agm007347771 · 空间群: P-1 (#2)

基础信息

化学式
AgH6F12
Alex-ID
agm007347771
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
259.22
ų
晶胞参数 a
4.7144
Å
晶胞参数 b
6.4808
Å
晶胞参数 c
8.9165
Å
α 角
79.53
°
β 角
77.48
°
γ 角
80.41
°

组成

元素组成(原子分数)
组成信息
化学式
AgH6F12
Ag
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0298
eV/atom
形成能
-1.4822
eV/atom
校正后总能量
-67.4975
eV
原始总能量
-67.4975
eV

电子结构

间接带隙
0.5609
eV
直接带隙
0.8083
eV
费米能级态密度
-0.1196
总磁矩
1.0011
μB

其他信息

原型 ID

AB6C12_664_spg2

分解产物

HF8 AgF3 HF

计算时间

2024-03-05 21:18:16.919613

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: agm007347771).

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 agm007347771
data_agm007347771
_cell_length_a     4.71440
_cell_length_b     6.48082
_cell_length_c     8.91648
_cell_angle_alpha  79.53483
_cell_angle_beta   77.47651
_cell_angle_gamma  80.41461
_cell_volume       259.21771
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45391 0.23679 0.00227 1.00000
  H2 H 0.23477 0.10953 0.55469 1.00000
  H3 H 0.46149 0.08248 0.34803 1.00000
  H4 H 0.54609 0.76321 0.99773 1.00000
  H5 H 0.76523 0.89047 0.44531 1.00000
  H6 H 0.53851 0.91752 0.65197 1.00000
  F1 F 0.22983 0.20657 0.07452 1.00000
  F2 F 0.68815 0.25879 0.93374 1.00000
  F3 F 0.34578 0.99794 0.69465 1.00000
  F4 F 0.77017 0.79343 0.92548 1.00000
  F5 F 0.31185 0.74121 0.06626 1.00000
  F6 F 0.65422 0.00206 0.30535 1.00000
  F7 F 0.64463 0.49112 0.35636 1.00000
  F8 F 0.08998 0.45029 0.74318 1.00000
  F9 F 0.20408 0.16906 0.44792 1.00000
  F10 F 0.35537 0.50888 0.64364 1.00000
  F11 F 0.91002 0.54971 0.25682 1.00000
  F12 F 0.79592 0.83094 0.55208 1.00000
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