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In12Au3S5

Alexandria ALEX

Alex-ID: agm001820060 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
In12Au3S5
Alex-ID
agm001820060
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,263.02
ų
晶胞参数 a
14.3253
Å
晶胞参数 b
14.3253
Å
晶胞参数 c
14.3253
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
In12Au3S5
Au
12.00 · 15.0%
S
20.00 · 25.0%
In
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2082
eV/atom
形成能
-0.3071
eV/atom
校正后总能量
-279.3867
eV
原始总能量
-266.1175
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
30.9857
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

In2Au In InS

计算时间

2021-07-25 12:16:50.332194

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: agm001820060).

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 agm001820060
data_agm001820060
_cell_length_a     14.32529
_cell_length_b     14.32529
_cell_length_c     14.32529
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2263.02108
_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 0.75000 0.37500 0.12500 1.00000
  Au2 Au 0.87500 0.75000 0.12500 1.00000
  Au3 Au 0.37500 0.75000 0.62500 1.00000
  Au4 Au 0.25000 0.12500 0.37500 1.00000
  Au5 Au 0.87500 0.12500 0.25000 1.00000
  Au6 Au 0.37500 0.62500 0.25000 1.00000
  Au7 Au 0.62500 0.37500 0.75000 1.00000
  Au8 Au 0.12500 0.87500 0.75000 1.00000
  Au9 Au 0.75000 0.87500 0.62500 1.00000
  Au10 Au 0.62500 0.25000 0.37500 1.00000
  Au11 Au 0.12500 0.25000 0.87500 1.00000
  Au12 Au 0.25000 0.62500 0.87500 1.00000
  S1 S 0.12500 0.37500 0.25000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.37500 0.25000 0.12500 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
  S7 S 0.12500 0.75000 0.37500 1.00000
  S8 S 0.75000 0.12500 0.87500 1.00000
  S9 S 0.75000 0.62500 0.37500 1.00000
  S10 S 0.37500 0.12500 0.75000 1.00000
  S11 S 0.62500 0.87500 0.25000 1.00000
  S12 S 0.50000 0.50000 0.50000 1.00000
  S13 S 0.50000 0.00000 0.00000 1.00000
  S14 S 0.00000 0.00000 0.50000 1.00000
  S15 S 0.25000 0.37500 0.62500 1.00000
  S16 S 0.25000 0.87500 0.12500 1.00000
  S17 S 0.00000 0.50000 0.50000 1.00000
  S18 S 0.87500 0.25000 0.62500 1.00000
  S19 S 0.62500 0.75000 0.87500 1.00000
  S20 S 0.87500 0.62500 0.75000 1.00000
  In1 In 0.72767 0.14435 0.05900 1.00000
  In2 In 0.33133 0.55900 0.41465 1.00000
  In3 In 0.94100 0.35565 0.27233 1.00000
  In4 In 0.55900 0.22767 0.14435 1.00000
  In5 In 0.58332 0.72767 0.66867 1.00000
  In6 In 0.94100 0.58535 0.16867 1.00000
  In7 In 0.33133 0.77233 0.41668 1.00000
  In8 In 0.08535 0.91668 0.14435 1.00000
  In9 In 0.58535 0.94100 0.66867 1.00000
  In10 In 0.72767 0.58332 0.16867 1.00000
  In11 In 0.77233 0.44100 0.35565 1.00000
  In12 In 0.83133 0.91465 0.05900 1.00000
  In13 In 0.14435 0.72767 0.55900 1.00000
  In14 In 0.35565 0.41465 0.08332 1.00000
  In15 In 0.08332 0.91465 0.35565 1.00000
  In16 In 0.41668 0.14435 0.58535 1.00000
  In17 In 0.08332 0.16867 0.22767 1.00000
  In18 In 0.44100 0.66867 0.08535 1.00000
  In19 In 0.83133 0.91668 0.27233 1.00000
  In20 In 0.14435 0.41668 0.08535 1.00000
  In21 In 0.35565 0.94100 0.77233 1.00000
  In22 In 0.58535 0.64435 0.41668 1.00000
  In23 In 0.91465 0.83133 0.55900 1.00000
  In24 In 0.77233 0.33133 0.91668 1.00000
  In25 In 0.41465 0.35565 0.58332 1.00000
  In26 In 0.08535 0.16867 0.44100 1.00000
  In27 In 0.22767 0.66867 0.08332 1.00000
  In28 In 0.16867 0.08332 0.72767 1.00000
  In29 In 0.64435 0.05900 0.22767 1.00000
  In30 In 0.85565 0.58332 0.91465 1.00000
  In31 In 0.55900 0.33133 0.91465 1.00000
  In32 In 0.58332 0.85565 0.41465 1.00000
  In33 In 0.91668 0.83133 0.77233 1.00000
  In34 In 0.91668 0.08535 0.64435 1.00000
  In35 In 0.85565 0.27233 0.44100 1.00000
  In36 In 0.16867 0.08535 0.94100 1.00000
  In37 In 0.64435 0.58535 0.91668 1.00000
  In38 In 0.41465 0.05900 0.33133 1.00000
  In39 In 0.27233 0.41668 0.83133 1.00000
  In40 In 0.22767 0.55900 0.64435 1.00000
  In41 In 0.91465 0.08332 0.85565 1.00000
  In42 In 0.66867 0.22767 0.58332 1.00000
  In43 In 0.44100 0.77233 0.85565 1.00000
  In44 In 0.05900 0.41465 0.83133 1.00000
  In45 In 0.41668 0.27233 0.33133 1.00000
  In46 In 0.05900 0.64435 0.72767 1.00000
  In47 In 0.66867 0.44100 0.58535 1.00000
  In48 In 0.27233 0.85565 0.94100 1.00000
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