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La5Pr6Nd

Alexandria ALEX

Alex-ID: agm006117536 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La5Pr6Nd
Alex-ID
agm006117536
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
437.51
ų
晶胞参数 a
5.2767
Å
晶胞参数 b
10.5071
Å
晶胞参数 c
9.8403
Å
α 角
122.27
°
β 角
105.55
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La5Pr6Nd
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
La
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
0.0120
eV/atom
校正后总能量
-57.9694
eV
原始总能量
-57.9694
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
20.8976
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

LaPr La3Pr5 La3PrNd4

计算时间

2023-08-29 20:01:33.060751

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: agm006117536).

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 agm006117536
data_agm006117536
_cell_length_a     5.27670
_cell_length_b     10.50713
_cell_length_c     9.84026
_cell_angle_alpha  122.26802
_cell_angle_beta   105.55178
_cell_angle_gamma  90.00093
_cell_volume       437.50884
_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 0.83355 0.58406 0.66709 1.00000
  Pr2 Pr 0.83354 0.08303 0.66709 1.00000
  Pr3 Pr 0.50001 0.75080 1.00000 1.00000
  Pr4 Pr 0.49999 0.24920 0.00000 1.00000
  Pr5 Pr 0.16646 0.91697 0.33291 1.00000
  Pr6 Pr 0.16645 0.41594 0.33291 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66624 0.16624 0.33249 1.00000
  La2 La 0.33373 0.33373 0.66746 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66627 0.66627 0.33254 1.00000
  La5 La 0.33376 0.83376 0.66751 1.00000
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