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La4PrDy3Bi8

Alexandria ALEX

Alex-ID: agm044328441 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La4PrDy3Bi8
Alex-ID
agm044328441
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
555.47
ų
晶胞参数 a
9.2185
Å
晶胞参数 b
9.2185
Å
晶胞参数 c
9.2185
Å
α 角
60.12
°
β 角
60.12
°
γ 角
60.12
°

组成

元素组成（原子分数）
组成信息
化学式
La4PrDy3Bi8
La
4.00 · 25.0%
Pr
1.00 · 6.3%
Dy
3.00 · 18.8%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-0.9644
eV/atom
校正后总能量
-84.7832
eV
原始总能量
-84.7832
eV

电子结构

间接带隙
0.0102
eV
直接带隙
0.0102
eV
费米能级态密度
2.8318
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

La3PrBi4 LaBi DyBi

计算时间

2024-08-25 00:06:46.814443

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: agm044328441).

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 agm044328441
data_agm044328441
_cell_length_a     9.21854
_cell_length_b     9.21854
_cell_length_c     9.21854
_cell_angle_alpha  60.12143
_cell_angle_beta   60.12143
_cell_angle_gamma  60.12143
_cell_volume       555.47489
_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 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75074 0.25785 0.75074 1.00000
  Bi2 Bi 0.75074 0.75074 0.25785 1.00000
  Bi3 Bi 0.74576 0.74576 0.74576 1.00000
  Bi4 Bi 0.25785 0.75074 0.75074 1.00000
  Bi5 Bi 0.74215 0.24926 0.24926 1.00000
  Bi6 Bi 0.25424 0.25424 0.25424 1.00000
  Bi7 Bi 0.24926 0.24926 0.74215 1.00000
  Bi8 Bi 0.24926 0.74215 0.24926 1.00000
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