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AuF

Alexandria ALEX

Alex-ID: agm004445237 · 空间群: Pnma (#62)

基础信息

化学式
AuF
Alex-ID
agm004445237
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
269.90
ų
晶胞参数 a
6.8474
Å
晶胞参数 b
5.5056
Å
晶胞参数 c
7.1592
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AuF
Au
8.00 · 50.0%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1291
eV/atom
形成能
-0.7646
eV/atom
校正后总能量
-49.8167
eV
原始总能量
-49.8167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1118
eV
费米能级态密度
4.8346
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2498_spg62

分解产物

Au3F8 Au

计算时间

2022-05-30 04:16:09.328996

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: agm004445237).

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 agm004445237
data_agm004445237
_cell_length_a     6.84743
_cell_length_b     5.50561
_cell_length_c     7.15917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.89555
_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 0.29923 0.25000 0.74909 1.00000
  Au2 Au 0.79923 0.25000 0.75091 1.00000
  Au3 Au 0.70077 0.75000 0.25091 1.00000
  Au4 Au 0.20077 0.75000 0.24909 1.00000
  Au5 Au 0.04395 0.25000 0.45556 1.00000
  Au6 Au 0.54395 0.25000 0.04444 1.00000
  Au7 Au 0.95605 0.75000 0.54444 1.00000
  Au8 Au 0.45605 0.75000 0.95556 1.00000
  F1 F 0.29058 0.25000 0.25588 1.00000
  F2 F 0.79058 0.25000 0.24412 1.00000
  F3 F 0.70942 0.75000 0.74412 1.00000
  F4 F 0.20942 0.75000 0.75588 1.00000
  F5 F 0.04905 0.25000 0.91361 1.00000
  F6 F 0.54905 0.25000 0.58639 1.00000
  F7 F 0.95095 0.75000 0.08639 1.00000
  F8 F 0.45095 0.75000 0.41361 1.00000
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