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AuS4F

Alexandria ALEX

Alex-ID: agm005751957 · 空间群: P1 (#1)

基础信息

化学式
AuS4F
Alex-ID
agm005751957
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
153.71
ų
晶胞参数 a
6.8533
Å
晶胞参数 b
5.5398
Å
晶胞参数 c
7.5948
Å
α 角
47.55
°
β 角
79.69
°
γ 角
111.84
°

组成

元素组成(原子分数)
组成信息
化学式
AuS4F
Au
1.00 · 16.7%
S
4.00 · 66.7%
F
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-0.6933
eV/atom
校正后总能量
-25.3675
eV
原始总能量
-22.7137
eV

电子结构

间接带隙
1.3423
eV
直接带隙
1.5619
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2982_spg1

分解产物

AuS13 SF4 AuS

计算时间

2023-07-28 08:52:59.678805

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: agm005751957).

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 agm005751957
data_agm005751957
_cell_length_a     6.85333
_cell_length_b     5.53979
_cell_length_c     7.59479
_cell_angle_alpha  47.55299
_cell_angle_beta   79.69199
_cell_angle_gamma  111.84389
_cell_volume       153.70822
_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 0.94572 0.41436 0.52413 1.00000
  S1 S 0.08567 0.08361 0.53542 1.00000
  S2 S 0.78805 0.71235 0.53339 1.00000
  S3 S 0.98396 0.68118 0.95765 1.00000
  S4 S 0.13939 0.40326 0.00538 1.00000
  F1 F 0.54604 0.22151 0.95181 1.00000
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