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Zr2Hg3Pb2

Alexandria ALEX

Alex-ID: agm010070751 · 空间群: C2/m (#12)

基础信息

化学式
Zr2Hg3Pb2
Alex-ID
agm010070751
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
168.22
ų
晶胞参数 a
5.9906
Å
晶胞参数 b
5.9906
Å
晶胞参数 c
7.0344
Å
α 角
81.60
°
β 角
81.60
°
γ 角
42.43
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Hg3Pb2
Zr
2.00 · 28.6%
Hg
3.00 · 42.9%
Pb
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
0.0308
eV/atom
校正后总能量
-25.3803
eV
原始总能量
-25.3803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
2.8628
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_195_spg12

分解产物

Zr5HgPb3 Pb Hg

计算时间

2024-04-06 15:06:52

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: agm010070751).

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 agm010070751
data_agm010070751
_cell_length_a     5.99062
_cell_length_b     5.99062
_cell_length_c     7.03444
_cell_angle_alpha  81.60027
_cell_angle_beta   81.60027
_cell_angle_gamma  42.43105
_cell_volume       168.22339
_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 0.42594 0.42594 0.72100 1.00000
  Zr2 Zr 0.57406 0.57406 0.27900 1.00000
  Hg1 Hg 0.71790 0.71790 0.86184 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.28210 0.28210 0.13816 1.00000
  Pb1 Pb 0.86372 0.86372 0.42571 1.00000
  Pb2 Pb 0.13628 0.13628 0.57429 1.00000
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