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AuS2

Alexandria ALEX

Alex-ID: agm002311633 · 空间群: P-1 (#2)

基础信息

化学式
AuS2
Alex-ID
agm002311633
元素数
2
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
211.33
ų
晶胞参数 a
3.7814
Å
晶胞参数 b
4.8003
Å
晶胞参数 c
11.8710
Å
α 角
87.53
°
β 角
98.25
°
γ 角
97.57
°

组成

元素组成(原子分数)
组成信息
化学式
AuS2
S
6.00 · 66.7%
Au
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0827
eV/atom
形成能
-0.3645
eV/atom
校正后总能量
-37.8773
eV
原始总能量
-33.8965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2560
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_323_spg2

分解产物

AuS AuS13

计算时间

2019-01-06 17:46:26

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: agm002311633).

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 agm002311633
data_agm002311633
_cell_length_a     3.78141
_cell_length_b     4.80028
_cell_length_c     11.87100
_cell_angle_alpha  87.53119
_cell_angle_beta   98.24840
_cell_angle_gamma  97.56547
_cell_volume       211.33101
_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
  S1 S 0.88583 0.33840 0.71661 1.00000
  S2 S 0.11417 0.66160 0.28339 1.00000
  S3 S 0.82026 0.69149 0.61633 1.00000
  S4 S 0.51077 0.17071 0.04986 1.00000
  S5 S 0.48923 0.82929 0.95014 1.00000
  S6 S 0.17974 0.30851 0.38367 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.35325 0.01316 0.66806 1.00000
  Au3 Au 0.64675 0.98684 0.33194 1.00000
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