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Zr7InHg3

Alexandria ALEX

Alex-ID: agm003583014 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Zr7InHg3
Alex-ID
agm003583014
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
262.41
ų
晶胞参数 a
5.3233
Å
晶胞参数 b
7.4999
Å
晶胞参数 c
7.4999
Å
α 角
86.03
°
β 角
110.45
°
γ 角
110.45
°

组成

元素组成（原子分数）
组成信息
化学式
Zr7InHg3
Zr
7.00 · 63.6%
In
1.00 · 9.1%
Hg
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3536
eV/atom
形成能
0.1644
eV/atom
校正后总能量
-61.8808
eV
原始总能量
-61.8808
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
12.2607
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_119_spg71

分解产物

Zr3Hg Zr3InHg2 Zr2InHg

计算时间

2022-04-03 02:48:07.294289

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: agm003583014).

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 agm003583014
data_agm003583014
_cell_length_a     5.32328
_cell_length_b     7.49994
_cell_length_c     7.49994
_cell_angle_alpha  86.03135
_cell_angle_beta   110.44642
_cell_angle_gamma  110.44642
_cell_volume       262.41368
_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
  Zr1 Zr 0.19149 0.19661 0.19661 1.00000
  Zr2 Zr 0.30263 0.01434 0.59190 1.00000
  Zr3 Zr 0.69737 0.40810 0.98566 1.00000
  Zr4 Zr 0.30263 0.59190 0.01434 1.00000
  Zr5 Zr 0.00000 0.50000 0.50000 1.00000
  Zr6 Zr 0.69737 0.98566 0.40810 1.00000
  Zr7 Zr 0.80851 0.80339 0.80339 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.77895 0.22105 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.22105 0.77895 1.00000
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