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In2CoH6Au

Alexandria ALEX

Alex-ID: agm008167828 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
In2CoH6Au
Alex-ID
agm008167828
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
206.59
ų
晶胞参数 a
13.3742
Å
晶胞参数 b
13.3742
Å
晶胞参数 c
13.3742
Å
α 角
18.33
°
β 角
18.33
°
γ 角
18.33
°

组成

元素组成（原子分数）
组成信息
化学式
In2CoH6Au
In
4.00 · 20.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%
Au
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.2065
eV/atom
形成能
0.1339
eV/atom
校正后总能量
-68.0807
eV
原始总能量
-68.0807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2018
eV
费米能级态密度
2.3328
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2161_spg166

分解产物

InH10 In2Au CoH H6Au

计算时间

2024-02-09 13:49:08

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: agm008167828).

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 agm008167828
data_agm008167828
_cell_length_a     13.37424
_cell_length_b     13.37424
_cell_length_c     13.37424
_cell_angle_alpha  18.32737
_cell_angle_beta   18.32737
_cell_angle_gamma  18.32737
_cell_volume       206.59355
_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
  In1 In 0.12327 0.12327 0.12327 1.00000
  In2 In 0.87673 0.87673 0.87673 1.00000
  In3 In 0.29227 0.29227 0.29227 1.00000
  In4 In 0.70773 0.70773 0.70773 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12485 0.65725 0.65725 1.00000
  H2 H 0.65725 0.65725 0.12485 1.00000
  H3 H 0.65725 0.12485 0.65725 1.00000
  H4 H 0.87515 0.34275 0.34275 1.00000
  H5 H 0.34275 0.34275 0.87515 1.00000
  H6 H 0.34275 0.87515 0.34275 1.00000
  H7 H 0.30729 0.81119 0.81119 1.00000
  H8 H 0.81119 0.81119 0.30729 1.00000
  H9 H 0.81119 0.30729 0.81119 1.00000
  H10 H 0.69271 0.18881 0.18881 1.00000
  H11 H 0.18881 0.18881 0.69271 1.00000
  H12 H 0.18881 0.69271 0.18881 1.00000
  Au1 Au 0.41670 0.41670 0.41670 1.00000
  Au2 Au 0.58330 0.58330 0.58330 1.00000
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