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CeCd4Pb

Alexandria ALEX

Alex-ID: agm005885293 · 空间群: Cmcm (#63)

基础信息

化学式
CeCd4Pb
Alex-ID
agm005885293
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
306.70
ų
晶胞参数 a
5.1302
Å
晶胞参数 b
6.6292
Å
晶胞参数 c
9.6079
Å
α 角
69.82
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeCd4Pb
Ce
2.00 · 16.7%
Cd
8.00 · 66.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
-0.1728
eV/atom
校正后总能量
-28.7466
eV
原始总能量
-28.7466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
15.7044
总磁矩
1.9965
μB

其他信息

原型 ID

ABC4_1931_spg63

分解产物

CeCd3 Ce2(CdPb)3 CeCd11

计算时间

2023-07-27 19:00:09.668248

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: agm005885293).

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 agm005885293
data_agm005885293
_cell_length_a     5.13023
_cell_length_b     6.62921
_cell_length_c     9.60791
_cell_angle_alpha  69.81898
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00014
_cell_volume       306.69844
_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 0.75000 0.12171 0.25658 1.00000
  Ce2 Ce 0.25000 0.87829 0.74342 1.00000
  Cd1 Cd 0.24998 0.80213 0.41491 1.00000
  Cd2 Cd 0.25000 0.96483 0.08214 1.00000
  Cd3 Cd 0.74998 0.71704 0.58509 1.00000
  Cd4 Cd 0.75000 0.54697 0.91786 1.00000
  Cd5 Cd 0.75002 0.19787 0.58509 1.00000
  Cd6 Cd 0.25002 0.28296 0.41491 1.00000
  Cd7 Cd 0.75000 0.03517 0.91786 1.00000
  Cd8 Cd 0.25000 0.45303 0.08214 1.00000
  Pb1 Pb 0.75000 0.62140 0.25721 1.00000
  Pb2 Pb 0.25000 0.37860 0.74279 1.00000
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