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Ce4MnPb2

Alexandria ALEX

Alex-ID: agm013663668 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce4MnPb2
Alex-ID
agm013663668
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
202.72
ų
晶胞参数 a
9.3175
Å
晶胞参数 b
9.3175
Å
晶胞参数 c
9.3175
Å
α 角
149.92
°
β 角
149.92
°
γ 角
43.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4MnPb2
Ce
4.00 · 57.1%
Mn
1.00 · 14.3%
Pb
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0488
eV/atom
形成能
-0.2742
eV/atom
校正后总能量
-42.2410
eV
原始总能量
-42.2410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
15.5890
总磁矩
1.4844
μB

其他信息

原型 ID

AB2C4_391_spg139

分解产物

Ce3MnPb Ce5Pb4 Mn

计算时间

2024-09-04 23:35:18.752933

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: agm013663668).

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 agm013663668
data_agm013663668
_cell_length_a     9.31751
_cell_length_b     9.31751
_cell_length_c     9.31751
_cell_angle_alpha  149.91675
_cell_angle_beta   149.91675
_cell_angle_gamma  43.06361
_cell_volume       202.71521
_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 0.82896 0.82896 0.00000 1.00000
  Ce2 Ce 0.17104 0.17104 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.64136 0.64136 0.00000 1.00000
  Pb2 Pb 0.35864 0.35864 0.00000 1.00000
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