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La4Pr3SmP8

Alexandria ALEX

Alex-ID: agm044831765 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La4Pr3SmP8
Alex-ID
agm044831765
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
427.79
ų
晶胞参数 a
8.4593
Å
晶胞参数 b
8.4593
Å
晶胞参数 c
8.4593
Å
α 角
59.97
°
β 角
59.97
°
γ 角
59.97
°

组成

元素组成（原子分数）
组成信息
化学式
La4Pr3SmP8
La
4.00 · 25.0%
Pr
3.00 · 18.8%
Sm
1.00 · 6.3%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-1.5491
eV/atom
校正后总能量
-106.8494
eV
原始总能量
-106.8493
eV

电子结构

间接带隙
0.0407
eV
直接带隙
0.0407
eV
费米能级态密度
3.6934
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LaPr5P6 La5PrP6 SmP

计算时间

2025-02-06 09:29:47

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: agm044831765).

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 agm044831765
data_agm044831765
_cell_length_a     8.45926
_cell_length_b     8.45926
_cell_length_c     8.45926
_cell_angle_alpha  59.97416
_cell_angle_beta   59.97416
_cell_angle_gamma  59.97416
_cell_volume       427.78760
_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 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75117 0.24738 0.24738 1.00000
  P2 P 0.24738 0.75117 0.24738 1.00000
  P3 P 0.25071 0.25071 0.25071 1.00000
  P4 P 0.24738 0.24738 0.75117 1.00000
  P5 P 0.75262 0.75262 0.24883 1.00000
  P6 P 0.74929 0.74929 0.74929 1.00000
  P7 P 0.75262 0.24883 0.75262 1.00000
  P8 P 0.24883 0.75262 0.75262 1.00000
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