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La4DyPb3

Alexandria ALEX

Alex-ID: agm018068340 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
La4DyPb3
Alex-ID
agm018068340
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
522.26
ų
晶胞参数 a
9.5688
Å
晶胞参数 b
9.5688
Å
晶胞参数 c
9.5688
Å
α 角
96.48
°
β 角
96.48
°
γ 角
140.74
°

组成

元素组成（原子分数）
组成信息
化学式
La4DyPb3
La
8.00 · 50.0%
Dy
2.00 · 12.5%
Pb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5629
eV/atom
校正后总能量
-79.8838
eV
原始总能量
-79.8838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
18.5326
总磁矩
2.8693
μB

其他信息

原型 ID

AB3C4_157_spg140

分解产物

La4DyPb3

计算时间

2024-12-31 10:05:42

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: agm018068340).

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 agm018068340
data_agm018068340
_cell_length_a     9.56875
_cell_length_b     9.56875
_cell_length_c     9.56875
_cell_angle_alpha  96.48125
_cell_angle_beta   96.48125
_cell_angle_gamma  140.73654
_cell_volume       522.25675
_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 0.72163 0.41300 0.13463 1.00000
  La2 La 0.27837 0.58700 0.86537 1.00000
  La3 La 0.58700 0.72163 0.30862 1.00000
  La4 La 0.22163 0.08700 0.30862 1.00000
  La5 La 0.41300 0.27837 0.69138 1.00000
  La6 La 0.77837 0.91300 0.69138 1.00000
  La7 La 0.08700 0.77837 0.86537 1.00000
  La8 La 0.91300 0.22163 0.13463 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.75000 0.75000 0.00000 1.00000
  Pb3 Pb 0.15563 0.34437 0.50000 1.00000
  Pb4 Pb 0.84437 0.65563 0.50000 1.00000
  Pb5 Pb 0.65563 0.15563 0.81125 1.00000
  Pb6 Pb 0.34437 0.84437 0.18875 1.00000
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