导航

HEAS Data Platform · 材料科学计算数据库

Hg4As5Cl2

Alexandria ALEX

Alex-ID: agm005665352 · 空间群: C2/m (#12)

基础信息

化学式
Hg4As5Cl2
Alex-ID
agm005665352
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
322.32
ų
晶胞参数 a
7.9466
Å
晶胞参数 b
8.3753
Å
晶胞参数 c
10.4143
Å
α 角
66.29
°
β 角
37.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hg4As5Cl2
Hg
4.00 · 36.4%
As
5.00 · 45.5%
Cl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2197
eV/atom
形成能
-0.0745
eV/atom
校正后总能量
-28.0183
eV
原始总能量
-28.0183
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
2.4483
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_727_spg12

分解产物

Hg As HgCl

计算时间

2023-06-21 12:16:09.849458

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: agm005665352).

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 agm005665352
data_agm005665352
_cell_length_a     7.94663
_cell_length_b     8.37529
_cell_length_c     10.41428
_cell_angle_alpha  66.29011
_cell_angle_beta   37.93448
_cell_angle_gamma  90.00001
_cell_volume       322.31511
_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
  Hg1 Hg 0.48938 0.63478 0.73044 1.00000
  Hg2 Hg 0.51062 0.36522 0.26956 1.00000
  Hg3 Hg 0.85214 0.24825 0.50350 1.00000
  Hg4 Hg 0.14786 0.75175 0.49650 1.00000
  As1 As 0.72832 0.75431 0.92265 1.00000
  As2 As 0.27168 0.24569 0.07735 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.72832 0.32304 0.92265 1.00000
  As5 As 0.27168 0.67696 0.07735 1.00000
  Cl1 Cl 0.64380 0.81558 0.36883 1.00000
  Cl2 Cl 0.35620 0.18442 0.63117 1.00000
获取直接链接