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AgHg2Cl

Alexandria ALEX

Alex-ID: agm005704994 · 空间群: P4/nmm (#129)

基础信息

化学式
AgHg2Cl
Alex-ID
agm005704994
元素数
3
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
219.20
ų
晶胞参数 a
3.9252
Å
晶胞参数 b
3.9259
Å
晶胞参数 c
14.2244
Å
α 角
90.00
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgHg2Cl
Ag
2.00 · 25.0%
Hg
4.00 · 50.0%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0703
eV/atom
形成能
-0.3341
eV/atom
校正后总能量
-12.3268
eV
原始总能量
-12.3268
eV

电子结构

间接带隙
0.5466
eV
直接带隙
1.3609
eV
费米能级态密度
-0.0173
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9035_spg129

分解产物

HgCl Ag Hg

计算时间

2023-07-11 21:43:27.574000

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: agm005704994).

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 agm005704994
data_agm005704994
_cell_length_a     3.92523
_cell_length_b     3.92592
_cell_length_c     14.22445
_cell_angle_alpha  90.00000
_cell_angle_beta   89.98301
_cell_angle_gamma  89.99989
_cell_volume       219.20068
_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
  Ag1 Ag 0.24977 0.33492 0.40436 1.00000
  Ag2 Ag 0.75023 0.83492 0.59564 1.00000
  Hg1 Hg 0.75126 0.83767 0.79718 1.00000
  Hg2 Hg 0.24874 0.33767 0.20282 1.00000
  Hg3 Hg 0.74916 0.83764 0.07209 1.00000
  Hg4 Hg 0.25084 0.33764 0.92791 1.00000
  Cl1 Cl 0.25027 0.33530 0.59854 1.00000
  Cl2 Cl 0.74973 0.83530 0.40146 1.00000
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