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Pr3Nd4YSb8

Alexandria ALEX

Alex-ID: agm045851697 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr3Nd4YSb8
Alex-ID
agm045851697
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
523.35
ų
晶胞参数 a
9.0459
Å
晶胞参数 b
9.0459
Å
晶胞参数 c
9.0459
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Nd4YSb8
Pr
3.00 · 18.8%
Nd
4.00 · 25.0%
Y
1.00 · 6.3%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.1816
eV/atom
校正后总能量
-91.7892
eV
原始总能量
-91.7891
eV

电子结构

间接带隙
0.0009
eV
直接带隙
0.0009
eV
费米能级态密度
1.9726
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Pr3NdSb4 PrNd3Sb4 YSb

计算时间

2025-02-26 06:16:46

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: agm045851697).

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 agm045851697
data_agm045851697
_cell_length_a     9.04586
_cell_length_b     9.04586
_cell_length_c     9.04586
_cell_angle_alpha  59.99536
_cell_angle_beta   59.99536
_cell_angle_gamma  59.99536
_cell_volume       523.34679
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75275 0.24590 0.75275 1.00000
  Sb2 Sb 0.24590 0.75275 0.75275 1.00000
  Sb3 Sb 0.75067 0.75067 0.75067 1.00000
  Sb4 Sb 0.75275 0.75275 0.24590 1.00000
  Sb5 Sb 0.24725 0.24725 0.75410 1.00000
  Sb6 Sb 0.24933 0.24933 0.24933 1.00000
  Sb7 Sb 0.75410 0.24725 0.24725 1.00000
  Sb8 Sb 0.24725 0.75410 0.24725 1.00000
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