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InCuH6Au

Alexandria ALEX

Alex-ID: agm007665239 · 空间群: P1 (#1)

基础信息

化学式
InCuH6Au
Alex-ID
agm007665239
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
107.19
ų
晶胞参数 a
4.8985
Å
晶胞参数 b
5.1151
Å
晶胞参数 c
4.8814
Å
α 角
92.69
°
β 角
93.66
°
γ 角
61.44
°

组成

元素组成(原子分数)
组成信息
化学式
InCuH6Au
In
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2444
eV/atom
形成能
0.1851
eV/atom
校正后总能量
-27.9792
eV
原始总能量
-27.9792
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
0.5623
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_168_spg1

分解产物

CuH4 InAu In2Au H6Au

计算时间

2024-10-22 09:35:11.874918

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: agm007665239).

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 agm007665239
data_agm007665239
_cell_length_a     4.89855
_cell_length_b     5.11513
_cell_length_c     4.88139
_cell_angle_alpha  92.69274
_cell_angle_beta   93.66357
_cell_angle_gamma  61.43531
_cell_volume       107.18524
_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 0.11186 0.85212 0.14153 1.00000
  Cu1 Cu 0.73345 0.58173 0.34562 1.00000
  H1 H 0.91639 0.26124 0.15619 1.00000
  H2 H 0.12743 0.87882 0.70169 1.00000
  H3 H 0.46546 0.14709 0.58253 1.00000
  H4 H 0.97505 0.48356 0.65876 1.00000
  H5 H 0.69671 0.83184 0.14484 1.00000
  H6 H 0.67154 0.45784 0.63629 1.00000
  Au1 Au 0.30219 0.50595 0.63251 1.00000
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