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AgRuF6

Alexandria ALEX

Alex-ID: agm079246969 · 空间群: P1 (#1)

基础信息

化学式
AgRuF6
Alex-ID
agm079246969
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
149.33
ų
晶胞参数 a
5.4363
Å
晶胞参数 b
6.0824
Å
晶胞参数 c
5.7429
Å
α 角
111.24
°
β 角
107.98
°
γ 角
107.31
°

组成

元素组成(原子分数)
组成信息
化学式
AgRuF6
Ag
1.00 · 12.5%
Ru
1.00 · 12.5%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0290
eV/atom
形成能
-1.9250
eV/atom
校正后总能量
-36.0505
eV
原始总能量
-36.0504
eV

电子结构

间接带隙
0.7915
eV
直接带隙
0.8185
eV
费米能级态密度
-0.2358
总磁矩
2.9002
μB

其他信息

原型 ID

ABC6_4_spg166

分解产物

AgRuF6

计算时间

2025-02-02 02:21:55

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: agm079246969).

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 agm079246969
data_agm079246969
_cell_length_a     5.43633
_cell_length_b     6.08244
_cell_length_c     5.74286
_cell_angle_alpha  111.23744
_cell_angle_beta   107.97708
_cell_angle_gamma  107.31315
_cell_volume       149.33307
_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 0.74791 0.50144 0.42113 1.00000
  Ru1 Ru 0.53606 0.81966 0.04487 1.00000
  F1 F 0.34010 0.51810 0.06808 1.00000
  F2 F 0.88584 0.81396 0.23828 1.00000
  F3 F 0.17685 0.81522 0.85096 1.00000
  F4 F 0.74599 0.13338 0.04520 1.00000
  F5 F 0.57535 0.05457 0.39608 1.00000
  F6 F 0.49189 0.59368 0.68541 1.00000
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