导航

HEAS Data Platform · 材料科学计算数据库

Dy2PSe

Alexandria ALEX

Alex-ID: agm047985960 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Dy2PSe
Alex-ID
agm047985960
元素数
3
位点数
16
空间群
Fd-3m (#227)
晶系
cubic
体积
374.68
ų
晶胞参数 a
8.0921
Å
晶胞参数 b
8.0921
Å
晶胞参数 c
8.0921
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2PSe
Dy
8.00 · 50.0%
P
4.00 · 25.0%
Se
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-1.7806
eV/atom
校正后总能量
-100.9210
eV
原始总能量
-100.9210
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
6.1319
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_10435_spg141

分解产物

Dy2PSe

计算时间

2024-11-30 04:49:24.140613

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: agm047985960).

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 agm047985960
data_agm047985960
_cell_length_a     8.09206
_cell_length_b     8.09206
_cell_length_c     8.09206
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       374.68133
_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 0.36792 0.36792 0.36792 1.00000
  Dy2 Dy 0.89623 0.36792 0.36792 1.00000
  Dy3 Dy 0.35377 0.88208 0.88208 1.00000
  Dy4 Dy 0.88208 0.88208 0.88208 1.00000
  Dy5 Dy 0.36792 0.36792 0.89623 1.00000
  Dy6 Dy 0.36792 0.89623 0.36792 1.00000
  Dy7 Dy 0.88208 0.35377 0.88208 1.00000
  Dy8 Dy 0.88208 0.88208 0.35377 1.00000
  P1 P 0.12500 0.12500 0.12500 1.00000
  P2 P 0.62500 0.12500 0.12500 1.00000
  P3 P 0.12500 0.62500 0.12500 1.00000
  P4 P 0.12500 0.12500 0.62500 1.00000
  Se1 Se 0.62500 0.12500 0.62500 1.00000
  Se2 Se 0.62500 0.62500 0.12500 1.00000
  Se3 Se 0.62500 0.62500 0.62500 1.00000
  Se4 Se 0.12500 0.62500 0.62500 1.00000
获取直接链接