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ZnHg2H7

Alexandria ALEX

Alex-ID: agm006202049 · 空间群: P-1 (#2)

基础信息

化学式
ZnHg2H7
Alex-ID
agm006202049
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
132.16
ų
晶胞参数 a
5.6706
Å
晶胞参数 b
7.2476
Å
晶胞参数 c
5.5619
Å
α 角
134.92
°
β 角
54.80
°
γ 角
115.42
°

组成

元素组成(原子分数)
组成信息
化学式
ZnHg2H7
H
7.00 · 70.0%
Hg
2.00 · 20.0%
Zn
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3176
eV/atom
形成能
0.2541
eV/atom
校正后总能量
-22.1374
eV
原始总能量
-22.1374
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
1.2198
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1000_spg12

分解产物

HgH4 Zn Hg

计算时间

2024-02-01 15:30:36

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: agm006202049).

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 agm006202049
data_agm006202049
_cell_length_a     5.67063
_cell_length_b     7.24758
_cell_length_c     5.56188
_cell_angle_alpha  134.91747
_cell_angle_beta   54.79514
_cell_angle_gamma  115.42105
_cell_volume       132.16260
_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
  H1 H 0.95988 0.84411 0.56098 1.00000
  H2 H 0.98595 0.86748 0.43312 1.00000
  H3 H 0.28801 0.37233 0.94052 1.00000
  H4 H 0.12712 0.24468 0.51288 1.00000
  H5 H 0.47310 0.85586 0.49690 1.00000
  H6 H 0.65884 0.33923 0.05266 1.00000
  H7 H 0.81968 0.46649 0.48054 1.00000
  Hg1 Hg 0.27077 0.05222 0.01441 1.00000
  Hg2 Hg 0.67579 0.65928 0.97924 1.00000
  Zn1 Zn 0.97325 0.35571 0.99692 1.00000
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