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Ce3(YPb2)2

Alexandria ALEX

Alex-ID: agm005691063 · 空间群: C2/m (#12)

基础信息

化学式
Ce3(YPb2)2
Alex-ID
agm005691063
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
282.26
ų
晶胞参数 a
5.1502
Å
晶胞参数 b
6.8993
Å
晶胞参数 c
8.6147
Å
α 角
104.23
°
β 角
107.39
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3(YPb2)2
Ce
3.00 · 33.3%
Y
2.00 · 22.2%
Pb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1193
eV/atom
形成能
-0.3758
eV/atom
校正后总能量
-48.9433
eV
原始总能量
-48.9433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
21.2855
总磁矩
3.4036
μB

其他信息

原型 ID

A2B3C4_360_spg12

分解产物

Ce2Y3Pb4 Ce5Pb4

计算时间

2023-06-29 07:26:52.925265

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: agm005691063).

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 agm005691063
data_agm005691063
_cell_length_a     5.15022
_cell_length_b     6.89927
_cell_length_c     8.61474
_cell_angle_alpha  104.22645
_cell_angle_beta   107.39268
_cell_angle_gamma  90.00000
_cell_volume       282.25688
_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 0.11642 0.57910 0.23283 1.00000
  Ce2 Ce 0.88358 0.42090 0.76717 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66642 0.07586 0.33285 1.00000
  Y2 Y 0.33358 0.92414 0.66715 1.00000
  Pb1 Pb 0.49395 0.71666 0.98789 1.00000
  Pb2 Pb 0.24517 0.28638 0.49033 1.00000
  Pb3 Pb 0.50605 0.28334 0.01211 1.00000
  Pb4 Pb 0.75483 0.71362 0.50967 1.00000
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