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Ce2Pr3Pb4

Alexandria ALEX

Alex-ID: agm005691435 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Pr3Pb4
Alex-ID
agm005691435
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
296.34
ų
晶胞参数 a
5.1133
Å
晶胞参数 b
6.9449
Å
晶胞参数 c
8.9830
Å
α 角
103.69
°
β 角
106.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pr3Pb4
Ce
2.00 · 22.2%
Pr
3.00 · 33.3%
Pb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1181
eV/atom
形成能
-0.4012
eV/atom
校正后总能量
-44.6636
eV
原始总能量
-44.6636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
18.2004
总磁矩
2.3224
μB

其他信息

原型 ID

A2B3C4_360_spg12

分解产物

Pr3Pb4 Ce5Pb4 Pr4Pb3

计算时间

2023-06-26 22:11:43.229127

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: agm005691435).

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 agm005691435
data_agm005691435
_cell_length_a     5.11334
_cell_length_b     6.94489
_cell_length_c     8.98297
_cell_angle_alpha  103.69011
_cell_angle_beta   106.53564
_cell_angle_gamma  90.00034
_cell_volume       296.34037
_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 0.66423 0.08443 0.32847 1.00000
  Ce2 Ce 0.33577 0.91557 0.67153 1.00000
  Pr1 Pr 0.11404 0.57712 0.22809 1.00000
  Pr2 Pr 0.88596 0.42288 0.77191 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49465 0.71438 0.98930 1.00000
  Pb2 Pb 0.25349 0.30565 0.50699 1.00000
  Pb3 Pb 0.50535 0.28562 0.01070 1.00000
  Pb4 Pb 0.74651 0.69435 0.49301 1.00000
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