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Ce4Hg4Pb3

Alexandria ALEX

Alex-ID: agm005705404 · 空间群: Immm (#71)

基础信息

化学式
Ce4Hg4Pb3
Alex-ID
agm005705404
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
331.24
ų
晶胞参数 a
4.2025
Å
晶胞参数 b
8.1123
Å
晶胞参数 c
10.7365
Å
α 角
112.20
°
β 角
101.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Hg4Pb3
Ce
4.00 · 36.4%
Hg
4.00 · 36.4%
Pb
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1739
eV/atom
形成能
-0.1829
eV/atom
校正后总能量
-38.3159
eV
原始总能量
-38.3159
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
24.1965
总磁矩
3.9928
μB

其他信息

原型 ID

A3B4C4_73_spg71

分解产物

Ce5Pb4 CeHg2 CePb2

计算时间

2023-06-30 01:26:03.238370

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: agm005705404).

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 agm005705404
data_agm005705404
_cell_length_a     4.20246
_cell_length_b     8.11234
_cell_length_c     10.73647
_cell_angle_alpha  112.19680
_cell_angle_beta   101.28620
_cell_angle_gamma  90.00000
_cell_volume       331.24275
_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
  Ce1 Ce 0.74720 0.24720 0.49440 1.00000
  Ce2 Ce 0.25280 0.75280 0.50560 1.00000
  Ce3 Ce 0.50000 0.83224 1.00000 1.00000
  Ce4 Ce 0.50000 0.16776 0.00000 1.00000
  Hg1 Hg 0.65243 0.46742 0.30485 1.00000
  Hg2 Hg 0.34757 0.16256 0.69515 1.00000
  Hg3 Hg 0.34757 0.53258 0.69515 1.00000
  Hg4 Hg 0.65243 0.83744 0.30485 1.00000
  Pb1 Pb 0.88242 0.88242 0.76483 1.00000
  Pb2 Pb 0.11758 0.11758 0.23517 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
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