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Dy8Si3AsSe4

Alexandria ALEX

Alex-ID: agm004716697 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy8Si3AsSe4
Alex-ID
agm004716697
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
395.05
ų
晶胞参数 a
8.2158
Å
晶胞参数 b
8.2566
Å
晶胞参数 c
8.2158
Å
α 角
119.84
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy8Si3AsSe4
Dy
8.00 · 50.0%
Si
3.00 · 18.8%
As
1.00 · 6.3%
Se
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-1.4205
eV/atom
校正后总能量
-94.4388
eV
原始总能量
-94.4388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4691
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Dy4As3Se Dy3SiSe2 DySi

计算时间

2022-07-14 08:32:09.383017

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: agm004716697).

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 agm004716697
data_agm004716697
_cell_length_a     8.21582
_cell_length_b     8.25661
_cell_length_c     8.21578
_cell_angle_alpha  119.83745
_cell_angle_beta   120.00014
_cell_angle_gamma  90.00000
_cell_volume       395.04646
_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 0.24683 0.73532 0.98849 1.00000
  Dy2 Dy 0.24689 0.73536 0.49378 1.00000
  Dy3 Dy 0.25447 0.26340 0.50894 1.00000
  Dy4 Dy 0.74165 0.73532 0.98849 1.00000
  Dy5 Dy 0.25835 0.26468 0.01151 1.00000
  Dy6 Dy 0.74553 0.73660 0.49106 1.00000
  Dy7 Dy 0.75311 0.26464 0.50622 1.00000
  Dy8 Dy 0.75317 0.26468 0.01151 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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