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H2Au5I2

Alexandria ALEX

Alex-ID: agm006358968 · 空间群: P-1 (#2)

基础信息

化学式
H2Au5I2
Alex-ID
agm006358968
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
202.67
ų
晶胞参数 a
6.1065
Å
晶胞参数 b
5.1180
Å
晶胞参数 c
6.7954
Å
α 角
84.80
°
β 角
78.85
°
γ 角
101.08
°

组成

元素组成(原子分数)
组成信息
化学式
H2Au5I2
H
2.00 · 22.2%
Au
5.00 · 55.6%
I
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2499
eV/atom
形成能
0.1939
eV/atom
校正后总能量
-24.2212
eV
原始总能量
-24.2212
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
2.1101
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1799_spg1

分解产物

H2AuI AuI Au

计算时间

2024-05-29 05:09:44.826240

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: agm006358968).

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 agm006358968
data_agm006358968
_cell_length_a     6.10648
_cell_length_b     5.11803
_cell_length_c     6.79537
_cell_angle_alpha  84.80183
_cell_angle_beta   78.84984
_cell_angle_gamma  101.08274
_cell_volume       202.67305
_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 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.82520 0.57292 0.12421 1.00000
  Au3 Au 0.17480 0.42708 0.87579 1.00000
  Au4 Au 0.96762 0.09842 0.25196 1.00000
  Au5 Au 0.03238 0.90158 0.74804 1.00000
  I1 I 0.43121 0.74490 0.26780 1.00000
  I2 I 0.56879 0.25510 0.73220 1.00000
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