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Dy2ScPb3

Alexandria ALEX

Alex-ID: agm005723402 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Dy2ScPb3
Alex-ID
agm005723402
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
325.80
ų
晶胞参数 a
6.3007
Å
晶胞参数 b
6.3230
Å
晶胞参数 c
8.9082
Å
α 角
110.82
°
β 角
100.13
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2ScPb3
Dy
4.00 · 33.3%
Sc
2.00 · 16.7%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.4555
eV/atom
校正后总能量
-58.7936
eV
原始总能量
-58.7936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
5.0426
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1034_spg15

分解产物

Dy4Sc2Pb5 Dy2Sc3Pb4 DyPb2

计算时间

2023-08-24 20:00:38.300445

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: agm005723402).

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 agm005723402
data_agm005723402
_cell_length_a     6.30071
_cell_length_b     6.32297
_cell_length_c     8.90825
_cell_angle_alpha  110.81647
_cell_angle_beta   100.12677
_cell_angle_gamma  90.02913
_cell_volume       325.79665
_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
  Dy1 Dy 0.59170 0.53921 0.33374 1.00000
  Dy2 Dy 0.09177 0.79463 0.33373 1.00000
  Dy3 Dy 0.90823 0.20537 0.66627 1.00000
  Dy4 Dy 0.40830 0.46079 0.66626 1.00000
  Sc1 Sc 0.75006 0.11894 0.00007 1.00000
  Sc2 Sc 0.24994 0.88106 0.99993 1.00000
  Pb1 Pb 0.25006 0.37836 0.99981 1.00000
  Pb2 Pb 0.74994 0.62164 0.00019 1.00000
  Pb3 Pb 0.07988 0.28761 0.32371 1.00000
  Pb4 Pb 0.41998 0.96400 0.67672 1.00000
  Pb5 Pb 0.58002 0.03600 0.32328 1.00000
  Pb6 Pb 0.92012 0.71239 0.67629 1.00000
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