导航

HEAS Data Platform · 材料科学计算数据库

Cu2HgI4

Alexandria ALEX

Alex-ID: agm005239673 · 空间群: Cccm (#66)

基础信息

化学式
Cu2HgI4
Alex-ID
agm005239673
元素数
3
位点数
14
空间群
Cccm (#66)
晶系
orthorhombic
体积
694.07
ų
晶胞参数 a
7.2564
Å
晶胞参数 b
7.2564
Å
晶胞参数 c
14.3475
Å
α 角
90.00
°
β 角
90.00
°
γ 角
66.74
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2HgI4
Cu
4.00 · 28.6%
Hg
2.00 · 14.3%
I
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1818
eV/atom
形成能
-0.0116
eV/atom
校正后总能量
-29.9256
eV
原始总能量
-29.9256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
8.0572
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1764_spg66

分解产物

HgI2 Cu Cu3I4

计算时间

2023-05-06 17:13:40.281129

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: agm005239673).

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 agm005239673
data_agm005239673
_cell_length_a     7.25639
_cell_length_b     7.25639
_cell_length_c     14.34751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  66.74041
_cell_volume       694.07015
_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 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  I1 I 0.55129 0.22816 0.12757 1.00000
  I2 I 0.77184 0.44871 0.62757 1.00000
  I3 I 0.77184 0.44871 0.37243 1.00000
  I4 I 0.55129 0.22816 0.87243 1.00000
  I5 I 0.44871 0.77184 0.12757 1.00000
  I6 I 0.22816 0.55129 0.37243 1.00000
  I7 I 0.22816 0.55129 0.62757 1.00000
  I8 I 0.44871 0.77184 0.87243 1.00000
获取直接链接