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La5Pr2NdIn

Alexandria ALEX

Alex-ID: agm005147169 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
La5Pr2NdIn
Alex-ID
agm005147169
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
639.84
ų
晶胞参数 a
8.7714
Å
晶胞参数 b
8.5409
Å
晶胞参数 c
8.5409
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La5Pr2NdIn
La
10.00 · 55.6%
Pr
4.00 · 22.2%
Nd
2.00 · 11.1%
In
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2606
eV/atom
形成能
0.1258
eV/atom
校正后总能量
-81.2298
eV
原始总能量
-81.2298
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
19.2566
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_203_spg127

分解产物

LaPr La3PrNd4 La3Pr5 La3In

计算时间

2023-01-07 23:06:59.663722

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: agm005147169).

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 agm005147169
data_agm005147169
_cell_length_a     8.77140
_cell_length_b     8.54088
_cell_length_c     8.54088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.84471
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.21269 0.22365 0.72365 1.00000
  La4 La 0.21269 0.77635 0.27635 1.00000
  La5 La 0.21269 0.27635 0.22365 1.00000
  La6 La 0.21269 0.72365 0.77635 1.00000
  La7 La 0.78731 0.22365 0.72365 1.00000
  La8 La 0.78731 0.72365 0.77635 1.00000
  La9 La 0.78731 0.77635 0.27635 1.00000
  La10 La 0.78731 0.27635 0.22365 1.00000
  Pr1 Pr 0.50000 0.62431 0.12431 1.00000
  Pr2 Pr 0.50000 0.12431 0.37569 1.00000
  Pr3 Pr 0.50000 0.87569 0.62431 1.00000
  Pr4 Pr 0.50000 0.37569 0.87569 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
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