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AuOF

Alexandria ALEX

Alex-ID: agm005643552 · 空间群: C2/c (#15)

基础信息

化学式
AuOF
Alex-ID
agm005643552
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
206.81
ų
晶胞参数 a
13.0564
Å
晶胞参数 b
13.0682
Å
晶胞参数 c
8.8069
Å
α 角
142.72
°
β 角
40.93
°
γ 角
166.74
°

组成

元素组成(原子分数)
组成信息
化学式
AuOF
Au
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1385
eV/atom
形成能
-0.7047
eV/atom
校正后总能量
-47.0807
eV
原始总能量
-44.2716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1749
eV
费米能级态密度
2.5992
总磁矩
3.9656
μB

其他信息

原型 ID

ABC_11066_spg15

分解产物

AuO2F Au3F8 Au2O3

计算时间

2023-06-18 14:54:04.999123

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: agm005643552).

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 agm005643552
data_agm005643552
_cell_length_a     13.05643
_cell_length_b     13.06822
_cell_length_c     8.80690
_cell_angle_alpha  142.72480
_cell_angle_beta   40.93005
_cell_angle_gamma  166.73854
_cell_volume       206.80591
_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
  Au1 Au 0.76001 0.71934 0.30948 1.00000
  Au2 Au 0.41561 0.95640 0.19062 1.00000
  Au3 Au 0.41493 0.45561 0.69062 1.00000
  Au4 Au 0.76071 0.21992 0.80927 1.00000
  O1 O 0.89406 0.95983 0.03979 1.00000
  O2 O 0.25608 0.82176 0.53845 1.00000
  O3 O 0.28216 0.71640 0.46024 1.00000
  O4 O 0.92018 0.85450 0.96155 1.00000
  F1 F 0.54999 0.75335 0.52430 1.00000
  F2 F 0.62533 0.92176 0.97448 1.00000
  F3 F 0.94126 0.64483 0.02536 1.00000
  F4 F 0.23508 0.03172 0.47584 1.00000
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