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Co2H4Au

Alexandria ALEX

Alex-ID: agm096495620 · 空间群: Pm (#6)

基础信息

化学式
Co2H4Au
Alex-ID
agm096495620
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
57.51
ų
晶胞参数 a
4.4116
Å
晶胞参数 b
2.6879
Å
晶胞参数 c
4.8931
Å
α 角
90.00
°
β 角
97.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Co2H4Au
Co
2.00 · 28.6%
H
4.00 · 57.1%
Au
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1514
eV/atom
形成能
0.1180
eV/atom
校正后总能量
-29.6580
eV
原始总能量
-29.6580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
4.2168
总磁矩
1.1596
μB

其他信息

原型 ID

AB2C4_4271_spg1

分解产物

H6Au CoH Au

计算时间

2025-04-10 19:39:10

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: agm096495620).

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 agm096495620
data_agm096495620
_cell_length_a     4.41164
_cell_length_b     2.68795
_cell_length_c     4.89308
_cell_angle_alpha  90.00000
_cell_angle_beta   97.59195
_cell_angle_gamma  90.00000
_cell_volume       57.51472
_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
  Co1 Co 0.76765 0.00000 0.18781 1.00000
  Co2 Co 0.27617 0.50000 0.28248 1.00000
  H1 H 0.67139 0.50000 0.35361 1.00000
  H2 H 0.50240 0.00000 0.40488 1.00000
  H3 H 0.05927 0.00000 0.42226 1.00000
  H4 H 0.93696 0.50000 0.05115 1.00000
  Au1 Au 0.28616 0.00000 0.79782 1.00000
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