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Au(O3F)2

Alexandria ALEX

Alex-ID: agm005774568 · 空间群: P-1 (#2)

基础信息

化学式
Au(O3F)2
Alex-ID
agm005774568
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
144.45
ų
晶胞参数 a
3.8498
Å
晶胞参数 b
7.1347
Å
晶胞参数 c
6.0471
Å
α 角
116.79
°
β 角
89.15
°
γ 角
101.97
°

组成

元素组成(原子分数)
组成信息
化学式
Au(O3F)2
Au
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-0.6599
eV/atom
校正后总能量
-41.8069
eV
原始总能量
-37.5932
eV

电子结构

间接带隙
0.1266
eV
直接带隙
0.2400
eV
费米能级态密度
0.9507
总磁矩
1.0003
μB

其他信息

原型 ID

AB2C6_558_spg2

分解产物

AuO4F O2F

计算时间

2023-07-09 02:09:47.723889

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: agm005774568).

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 agm005774568
data_agm005774568
_cell_length_a     3.84983
_cell_length_b     7.13472
_cell_length_c     6.04706
_cell_angle_alpha  116.78936
_cell_angle_beta   89.14564
_cell_angle_gamma  101.97490
_cell_volume       144.45437
_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 0.00000 0.00000 0.00000 1.00000
  O1 O 0.96690 0.57876 0.27190 1.00000
  O2 O 0.03310 0.42124 0.72810 1.00000
  O3 O 0.85033 0.73461 0.67766 1.00000
  O4 O 0.93793 0.25377 0.53145 1.00000
  O5 O 0.06207 0.74623 0.46855 1.00000
  O6 O 0.14967 0.26539 0.32234 1.00000
  F1 F 0.61414 0.86426 0.13422 1.00000
  F2 F 0.38586 0.13574 0.86578 1.00000
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