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DyAlPb2Se5

Alexandria ALEX

Alex-ID: agm005157463 · 空间群: Cmc2_1 (#36)

基础信息

化学式
DyAlPb2Se5
Alex-ID
agm005157463
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
503.08
ų
晶胞参数 a
4.0661
Å
晶胞参数 b
9.5044
Å
晶胞参数 c
13.3261
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.35
°

组成

元素组成(原子分数)
组成信息
化学式
DyAlPb2Se5
Dy
2.00 · 11.1%
Al
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-1.0046
eV/atom
校正后总能量
-84.5208
eV
原始总能量
-84.5208
eV

电子结构

间接带隙
1.6644
eV
直接带隙
1.7250
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_78_spg36

分解产物

Al2PbSe4 Dy2Se3 PbSe

计算时间

2023-01-06 14:25:51.130377

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: agm005157463).

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 agm005157463
data_agm005157463
_cell_length_a     4.06608
_cell_length_b     9.50445
_cell_length_c     13.32607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.35124
_cell_volume       503.07788
_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 0.80252 0.60504 0.52987 1.00000
  Dy2 Dy 0.19748 0.39496 0.02987 1.00000
  Al1 Al 0.55668 0.11335 0.92330 1.00000
  Al2 Al 0.44332 0.88665 0.42330 1.00000
  Pb1 Pb 0.88346 0.76692 0.82859 1.00000
  Pb2 Pb 0.13820 0.27640 0.67215 1.00000
  Pb3 Pb 0.11654 0.23308 0.32859 1.00000
  Pb4 Pb 0.86180 0.72360 0.17215 1.00000
  Se1 Se 0.34925 0.69851 0.01581 1.00000
  Se2 Se 0.68316 0.36631 0.87776 1.00000
  Se3 Se 0.49162 0.98324 0.77035 1.00000
  Se4 Se 0.29887 0.59774 0.67991 1.00000
  Se5 Se 0.96279 0.92558 0.52623 1.00000
  Se6 Se 0.65075 0.30149 0.51581 1.00000
  Se7 Se 0.31684 0.63369 0.37776 1.00000
  Se8 Se 0.50838 0.01676 0.27035 1.00000
  Se9 Se 0.70113 0.40226 0.17991 1.00000
  Se10 Se 0.03721 0.07442 0.02623 1.00000
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