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AuI

Alexandria ALEX

Alex-ID: agm075760112 · 空间群: Fdd2 (#43)

基础信息

化学式
AuI
Alex-ID
agm075760112
元素数
2
位点数
16
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
641.62
ų
晶胞参数 a
9.4098
Å
晶胞参数 b
9.4420
Å
晶胞参数 c
10.1756
Å
α 角
57.44
°
β 角
57.36
°
γ 角
73.00
°

组成

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

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-0.0618
eV/atom
校正后总能量
-39.6093
eV
原始总能量
-39.6093
eV

电子结构

间接带隙
1.9951
eV
直接带隙
2.0134
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB_11762_spg43

分解产物

AuI

计算时间

2025-01-22 18:14:21

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: agm075760112).

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 agm075760112
data_agm075760112
_cell_length_a     9.40983
_cell_length_b     9.44196
_cell_length_c     10.17557
_cell_angle_alpha  57.43793
_cell_angle_beta   57.35921
_cell_angle_gamma  73.00236
_cell_volume       641.61979
_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 0.06382 0.92486 0.91437 1.00000
  Au2 Au 0.43753 0.92202 0.66175 1.00000
  Au3 Au 0.80185 0.19842 0.87584 1.00000
  Au4 Au 0.70005 0.19607 0.42612 1.00000
  Au5 Au 0.93615 0.42498 0.47802 1.00000
  Au6 Au 0.56208 0.42230 0.59917 1.00000
  Au7 Au 0.19845 0.69837 0.17781 1.00000
  Au8 Au 0.29957 0.69668 0.62593 1.00000
  I1 I 0.05965 0.21267 0.90200 1.00000
  I2 I 0.44490 0.20733 0.38330 1.00000
  I3 I 0.01356 0.66968 0.90762 1.00000
  I4 I 0.48563 0.66835 0.92580 1.00000
  I5 I 0.94103 0.71249 0.46138 1.00000
  I6 I 0.55460 0.70803 0.32841 1.00000
  I7 I 0.98656 0.16914 0.42179 1.00000
  I8 I 0.51458 0.16860 0.91068 1.00000
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