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HAuI3

Alexandria ALEX

Alex-ID: agm005752339 · 空间群: P-1 (#2)

基础信息

化学式
HAuI3
Alex-ID
agm005752339
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
826.47
ų
晶胞参数 a
9.2340
Å
晶胞参数 b
3.8074
Å
晶胞参数 c
28.0809
Å
α 角
113.54
°
β 角
66.17
°
γ 角
102.19
°

组成

元素组成(原子分数)
组成信息
化学式
HAuI3
H
4.00 · 20.0%
Au
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0998
eV/atom
形成能
0.0447
eV/atom
校正后总能量
-43.7752
eV
原始总能量
-43.7752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
6.2478
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8043_spg2

分解产物

AuI3 H2AuI H6I

计算时间

2023-07-07 17:21:15.536906

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: agm005752339).

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 agm005752339
data_agm005752339
_cell_length_a     9.23403
_cell_length_b     3.80738
_cell_length_c     28.08091
_cell_angle_alpha  113.54291
_cell_angle_beta   66.17309
_cell_angle_gamma  102.19338
_cell_volume       826.47214
_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
  H1 H 0.07953 0.30189 0.33448 1.00000
  H2 H 0.69481 0.01852 0.24711 1.00000
  H3 H 0.30519 0.98148 0.75289 1.00000
  H4 H 0.92047 0.69811 0.66552 1.00000
  Au1 Au 0.26384 0.08831 0.06888 1.00000
  Au2 Au 0.33549 0.68258 0.59001 1.00000
  Au3 Au 0.66451 0.31742 0.40999 1.00000
  Au4 Au 0.73616 0.91169 0.93112 1.00000
  I1 I 0.42121 0.11254 0.38140 1.00000
  I2 I 0.52823 0.66649 0.88442 1.00000
  I3 I 0.22800 0.68803 0.78799 1.00000
  I4 I 0.10793 0.40995 0.03550 1.00000
  I5 I 0.19338 0.16320 0.26673 1.00000
  I6 I 0.57879 0.88746 0.61860 1.00000
  I7 I 0.91502 0.51557 0.43499 1.00000
  I8 I 0.80662 0.83680 0.73327 1.00000
  I9 I 0.89207 0.59005 0.96450 1.00000
  I10 I 0.77200 0.31197 0.21201 1.00000
  I11 I 0.47177 0.33351 0.11558 1.00000
  I12 I 0.08498 0.48443 0.56501 1.00000
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