导航

HEAS Data Platform · 材料科学计算数据库

Ce2PrDySe4

Alexandria ALEX

Alex-ID: agm030243743 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce2PrDySe4
Alex-ID
agm030243743
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
207.38
ų
晶胞参数 a
7.2423
Å
晶胞参数 b
7.2423
Å
晶胞参数 c
7.2423
Å
α 角
131.71
°
β 角
131.71
°
γ 角
70.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2PrDySe4
Ce
2.00 · 25.0%
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-1.8052
eV/atom
校正后总能量
-49.6595
eV
原始总能量
-49.6595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
12.9074
总磁矩
1.8804
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

Ce3PrSe4 Ce2Pr3Se5 CeDySe2

计算时间

2025-07-01 11:13:35

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: agm030243743).

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 agm030243743
data_agm030243743
_cell_length_a     7.24225
_cell_length_b     7.24225
_cell_length_c     7.24225
_cell_angle_alpha  131.70980
_cell_angle_beta   131.70980
_cell_angle_gamma  70.68775
_cell_volume       207.37644
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.74404 0.74404 0.00000 1.00000
  Se4 Se 0.25596 0.25596 0.00000 1.00000
获取直接链接