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In2CuH6Au

Alexandria ALEX

Alex-ID: agm007409680 · 空间群: Fmm2 (#42)

基础信息

化学式
In2CuH6Au
Alex-ID
agm007409680
元素数
4
位点数
10
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
125.03
ų
晶胞参数 a
6.7375
Å
晶胞参数 b
6.7187
Å
晶胞参数 c
4.6091
Å
α 角
70.19
°
β 角
69.75
°
γ 角
40.06
°

组成

元素组成(原子分数)
组成信息
化学式
In2CuH6Au
In
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3548
eV/atom
形成能
0.2788
eV/atom
校正后总能量
-29.6273
eV
原始总能量
-29.6273
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1889
eV
费米能级态密度
1.8244
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_441_spg1

分解产物

InH10 CuH4 In2Au H6Au

计算时间

2024-02-08 05:59:41

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: agm007409680).

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 agm007409680
data_agm007409680
_cell_length_a     6.73750
_cell_length_b     6.71871
_cell_length_c     4.60909
_cell_angle_alpha  70.18888
_cell_angle_beta   69.74987
_cell_angle_gamma  40.06126
_cell_volume       125.03259
_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 0.78889 0.78889 0.71111 1.00000
  In2 In 0.28889 0.28889 0.21111 1.00000
  Cu1 Cu 0.96265 0.96265 0.03735 1.00000
  H1 H 0.20587 0.69975 0.79413 1.00000
  H2 H 0.68538 0.68538 0.31462 1.00000
  H3 H 0.69975 0.20587 0.30025 1.00000
  H4 H 0.27152 0.79941 0.20059 1.00000
  H5 H 0.25110 0.25110 0.74890 1.00000
  H6 H 0.79941 0.27152 0.72848 1.00000
  Au1 Au 0.54052 0.54052 0.45948 1.00000
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