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La2Pm4Pr5

Alexandria ALEX

Alex-ID: agm003360733 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La2Pm4Pr5
Alex-ID
agm003360733
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
406.81
ų
晶胞参数 a
3.5934
Å
晶胞参数 b
9.4704
Å
晶胞参数 c
12.9827
Å
α 角
111.39
°
β 角
97.95
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pm4Pr5
La
2.00 · 18.2%
Pm
4.00 · 36.4%
Pr
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1853
eV/atom
形成能
0.1806
eV/atom
校正后总能量
-50.7904
eV
原始总能量
-50.7904
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
16.7107
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_178_spg71

分解产物

LaPm La3Pr5 Pm2Pr

计算时间

2022-02-05 07:01:07.527234

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: agm003360733).

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 agm003360733
data_agm003360733
_cell_length_a     3.59337
_cell_length_b     9.47044
_cell_length_c     12.98272
_cell_angle_alpha  111.39113
_cell_angle_beta   97.95471
_cell_angle_gamma  90.00000
_cell_volume       406.80721
_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 0.26851 0.26851 0.53701 1.00000
  La2 La 0.73149 0.73149 0.46299 1.00000
  Pm1 Pm 0.00000 0.30621 0.00000 1.00000
  Pm2 Pm 0.59700 0.59699 0.19399 1.00000
  Pm3 Pm 1.00000 0.69379 1.00000 1.00000
  Pm4 Pm 0.40300 0.40301 0.80601 1.00000
  Pr1 Pr 0.85646 0.05068 0.71291 1.00000
  Pr2 Pr 0.85646 0.66223 0.71291 1.00000
  Pr3 Pr 0.14354 0.33777 0.28709 1.00000
  Pr4 Pr 0.14354 0.94932 0.28709 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
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