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Pr4NdPb

Alexandria ALEX

Alex-ID: agm003754690 · 空间群: I4_1md (#109)

Alexandria Database API

基础信息

化学式
Pr4NdPb
Alex-ID
agm003754690
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
494.37
ų
晶胞参数 a
9.1155
Å
晶胞参数 b
9.1155
Å
晶胞参数 c
9.1155
Å
α 角
98.40
°
β 角
98.40
°
γ 角
135.06
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4NdPb
Pr
8.00 · 66.7%
Nd
2.00 · 16.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.5568
eV/atom
形成能
0.3177
eV/atom
校正后总能量
-51.4207
eV
原始总能量
-51.4207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
20.8467
总磁矩
0.2323
μB

其他信息

原型 ID

ABC4_1169_spg109

分解产物

Pr3Nd2Pb3 Pr PrNd2

计算时间

2022-04-18 21:23:32.122561

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: agm003754690).

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 agm003754690
data_agm003754690
_cell_length_a     9.11548
_cell_length_b     9.11548
_cell_length_c     9.11548
_cell_angle_alpha  98.39816
_cell_angle_beta   98.39816
_cell_angle_gamma  135.06411
_cell_volume       494.37109
_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 0.23952 0.96948 0.72995 1.00000
  Pr2 Pr 0.73144 0.47083 0.73939 1.00000
  Pr3 Pr 0.71948 0.48952 0.22995 1.00000
  Pr4 Pr 0.22083 0.98145 0.23939 1.00000
  Pr5 Pr 0.25957 0.48952 0.77005 1.00000
  Pr6 Pr 0.74206 0.98144 0.76061 1.00000
  Pr7 Pr 0.73144 0.99206 0.26061 1.00000
  Pr8 Pr 0.23952 0.50957 0.27005 1.00000
  Nd1 Nd 0.28283 0.28283 0.00000 1.00000
  Nd2 Nd 0.03283 0.53283 0.50000 1.00000
  Pb1 Pb 0.77521 0.77521 0.00000 1.00000
  Pb2 Pb 0.52521 0.02521 0.50000 1.00000
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