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CuH3Au2

Alexandria ALEX

Alex-ID: agm006992902 · 空间群: P2_1/m (#11)

基础信息

化学式
CuH3Au2
Alex-ID
agm006992902
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
148.70
ų
晶胞参数 a
6.1052
Å
晶胞参数 b
2.7825
Å
晶胞参数 c
8.8495
Å
α 角
90.00
°
β 角
98.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuH3Au2
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2288
eV/atom
形成能
0.1940
eV/atom
校正后总能量
-38.5394
eV
原始总能量
-38.5394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1591
eV
费米能级态密度
2.5981
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_6808_spg11

分解产物

H6Au CuH4 CuAu6

计算时间

2025-04-29 16:20:47

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: agm006992902).

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 agm006992902
data_agm006992902
_cell_length_a     6.10518
_cell_length_b     2.78247
_cell_length_c     8.84946
_cell_angle_alpha  90.00000
_cell_angle_beta   98.45473
_cell_angle_gamma  90.00000
_cell_volume       148.69628
_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
  Cu1 Cu 0.03007 0.75000 0.62699 1.00000
  Cu2 Cu 0.96993 0.25000 0.37301 1.00000
  H1 H 0.85493 0.25000 0.68355 1.00000
  H2 H 0.14507 0.75000 0.31645 1.00000
  H3 H 0.31390 0.75000 0.73654 1.00000
  H4 H 0.68610 0.25000 0.26346 1.00000
  H5 H 0.14683 0.25000 0.54724 1.00000
  H6 H 0.85317 0.75000 0.45276 1.00000
  Au1 Au 0.17517 0.75000 0.12620 1.00000
  Au2 Au 0.82483 0.25000 0.87380 1.00000
  Au3 Au 0.66365 0.75000 0.12620 1.00000
  Au4 Au 0.33635 0.25000 0.87380 1.00000
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