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La3PrNi

Alexandria ALEX

Alex-ID: agm005809641 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
La3PrNi
Alex-ID
agm005809641
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
313.25
ų
晶胞参数 a
3.8173
Å
晶胞参数 b
6.4528
Å
晶胞参数 c
13.4641
Å
α 角
84.96
°
β 角
81.85
°
γ 角
72.80
°

组成

元素组成（原子分数）
组成信息
化学式
La3PrNi
La
6.00 · 60.0%
Pr
2.00 · 20.0%
Ni
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0522
eV/atom
形成能
-0.1266
eV/atom
校正后总能量
-51.9659
eV
原始总能量
-51.9659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0370
eV
费米能级态密度
15.0188
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_389_spg8

分解产物

La2Pr La5Pr La3Ni4

计算时间

2023-07-05 00:58:16.588891

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: agm005809641).

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 agm005809641
data_agm005809641
_cell_length_a     3.81735
_cell_length_b     6.45278
_cell_length_c     13.46414
_cell_angle_alpha  84.96025
_cell_angle_beta   81.85031
_cell_angle_gamma  72.79502
_cell_volume       313.24555
_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
  La1 La 0.43076 0.99227 0.14621 1.00000
  La2 La 0.78076 0.67618 0.76229 1.00000
  La3 La 0.11189 0.15276 0.62345 1.00000
  La4 La 0.98960 0.11845 0.90236 1.00000
  La5 La 0.77856 0.05443 0.38845 1.00000
  La6 La 0.43157 0.61579 0.52107 1.00000
  Pr1 Pr 0.09999 0.51677 0.28324 1.00000
  Pr2 Pr 0.22121 0.55168 0.00590 1.00000
  Ni1 Ni 0.75461 0.34742 0.14337 1.00000
  Ni2 Ni 0.46182 0.31110 0.76526 1.00000
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