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PrCdPb

Alexandria ALEX

Alex-ID: agm002331908 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
PrCdPb
Alex-ID
agm002331908
元素数
3
位点数
6
空间群
P6_3mc (#186)
晶系
hexagonal
体积
170.47
ų
晶胞参数 a
5.1318
Å
晶胞参数 b
5.1318
Å
晶胞参数 c
7.4747
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
PrCdPb
Pb
2.00 · 33.3%
Pr
2.00 · 33.3%
Cd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0864
eV/atom
形成能
-0.3834
eV/atom
校正后总能量
-21.1322
eV
原始总能量
-21.1322
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
3.6843
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

PrCd3 Pr11Cd45 Pr3Pb4

计算时间

2019-02-03 13:26:57

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: agm002331908).

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 agm002331908
data_agm002331908
_cell_length_a     5.13178
_cell_length_b     5.13178
_cell_length_c     7.47466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.47435
_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
  Pb1 Pb 0.66667 0.33333 0.50534 1.00000
  Pb2 Pb 0.33333 0.66667 0.00534 1.00000
  Pr1 Pr 0.00000 0.00000 0.74722 1.00000
  Pr2 Pr 0.00000 0.00000 0.24722 1.00000
  Cd1 Cd 0.66667 0.33333 0.98163 1.00000
  Cd2 Cd 0.33333 0.66667 0.48163 1.00000
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