导航

HEAS Data Platform · 材料科学计算数据库

Cu3HgH8

Alexandria ALEX

Alex-ID: agm007739745 · 空间群: P-1 (#2)

基础信息

化学式
Cu3HgH8
Alex-ID
agm007739745
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
124.40
ų
晶胞参数 a
4.9956
Å
晶胞参数 b
4.6265
Å
晶胞参数 c
5.9746
Å
α 角
95.68
°
β 角
113.17
°
γ 角
96.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3HgH8
Cu
3.00 · 25.0%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2795
eV/atom
形成能
0.2393
eV/atom
校正后总能量
-35.8868
eV
原始总能量
-35.8868
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
1.5581
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_871_spg2

分解产物

HgH4 Cu CuH4

计算时间

2024-08-08 00:43:11.236354

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: agm007739745).

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 agm007739745
data_agm007739745
_cell_length_a     4.99557
_cell_length_b     4.62648
_cell_length_c     5.97459
_cell_angle_alpha  95.67809
_cell_angle_beta   113.16539
_cell_angle_gamma  96.90528
_cell_volume       124.40182
_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 0.50690 0.72722 0.88983 1.00000
  Cu2 Cu 0.49310 0.27278 0.11017 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  H1 H 0.18886 0.30085 0.17853 1.00000
  H2 H 0.71027 0.20537 0.41742 1.00000
  H3 H 0.68395 0.09664 0.96363 1.00000
  H4 H 0.81114 0.69915 0.82147 1.00000
  H5 H 0.28973 0.79463 0.58258 1.00000
  H6 H 0.31605 0.90336 0.03637 1.00000
  H7 H 0.31915 0.38189 0.83249 1.00000
  H8 H 0.68085 0.61811 0.16751 1.00000
获取直接链接