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AgGe2F8

Alexandria ALEX

Alex-ID: agm005994429 · 空间群: P-3m1 (#164)

基础信息

化学式
AgGe2F8
Alex-ID
agm005994429
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
174.08
ų
晶胞参数 a
3.9506
Å
晶胞参数 b
7.1336
Å
晶胞参数 c
7.1337
Å
α 角
120.02
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
AgGe2F8
Ge
2.00 · 18.2%
Ag
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1583
eV/atom
形成能
-2.3046
eV/atom
校正后总能量
-48.8013
eV
原始总能量
-48.8013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8331
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

Ag GeF4

计算时间

2023-10-15 18:58:23.113793

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: agm005994429).

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 agm005994429
data_agm005994429
_cell_length_a     3.95060
_cell_length_b     7.13365
_cell_length_c     7.13374
_cell_angle_alpha  120.01627
_cell_angle_beta   89.99690
_cell_angle_gamma  90.00626
_cell_volume       174.08111
_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
  Ge1 Ge 0.24728 0.33333 0.66665 1.00000
  Ge2 Ge 0.75272 0.66667 0.33333 1.00000
  Ag1 Ag 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25151 0.66668 0.33330 1.00000
  F2 F 0.74849 0.33332 0.66667 1.00000
  F3 F 0.75232 0.81099 0.18769 1.00000
  F4 F 0.24771 0.18769 0.37663 1.00000
  F5 F 0.24775 0.62340 0.81102 1.00000
  F6 F 0.24768 0.18902 0.81230 1.00000
  F7 F 0.75229 0.81230 0.62336 1.00000
  F8 F 0.75225 0.37660 0.18898 1.00000
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