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PrCdPb

Alexandria ALEX

Alex-ID: agm005698666 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
PrCdPb
Alex-ID
agm005698666
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
173.35
ų
晶胞参数 a
4.6411
Å
晶胞参数 b
4.6411
Å
晶胞参数 c
8.0478
Å
α 角
90.02
°
β 角
89.98
°
γ 角
90.00
°

组成

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

能量与稳定性

凸包上方能量
0.0909
eV/atom
形成能
-0.3789
eV/atom
校正后总能量
-21.1048
eV
原始总能量
-21.1048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
4.4561
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_17_spg129

分解产物

PrCd3 Pr11Cd45 Pr3Pb4

计算时间

2023-06-19 08:13:59.946839

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: agm005698666).

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 agm005698666
data_agm005698666
_cell_length_a     4.64109
_cell_length_b     4.64109
_cell_length_c     8.04778
_cell_angle_alpha  90.01810
_cell_angle_beta   89.98190
_cell_angle_gamma  89.99910
_cell_volume       173.34677
_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
  Pr1 Pr 0.75091 0.24909 0.33035 1.00000
  Pr2 Pr 0.24909 0.75091 0.66965 1.00000
  Cd1 Cd 0.75056 0.75056 1.00000 1.00000
  Cd2 Cd 0.24944 0.24944 0.00000 1.00000
  Pb1 Pb 0.25135 0.74865 0.26592 1.00000
  Pb2 Pb 0.74865 0.25135 0.73408 1.00000
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