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Dy2HoPuSe4

Alexandria ALEX

Alex-ID: agm033792805 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Dy2HoPuSe4
Alex-ID
agm033792805
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
385.68
ų
晶胞参数 a
8.1697
Å
晶胞参数 b
8.1697
Å
晶胞参数 c
8.1697
Å
α 角
120.16
°
β 角
119.80
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2HoPuSe4
Dy
4.00 · 25.0%
Ho
2.00 · 12.5%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-1.7058
eV/atom
校正后总能量
-111.4530
eV
原始总能量
-111.4530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
18.1269
总磁矩
11.8777
μB

其他信息

原型 ID

ABC2D4_760_spg74

分解产物

Dy2Ho3PuSe6 Dy3PuSe4 Ho2PuSe3

计算时间

2025-01-16 03:54:56

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: agm033792805).

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 agm033792805
data_agm033792805
_cell_length_a     8.16969
_cell_length_b     8.16969
_cell_length_c     8.16969
_cell_angle_alpha  120.16480
_cell_angle_beta   119.79542
_cell_angle_gamma  90.03475
_cell_volume       385.67983
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.25392 0.75058 0.50334 1.00000
  Se2 Se 0.74724 0.75058 0.99666 1.00000
  Se3 Se 0.25276 0.24942 0.00334 1.00000
  Se4 Se 0.74608 0.24942 0.49666 1.00000
  Se5 Se 0.25185 0.25066 0.49881 1.00000
  Se6 Se 0.25185 0.75304 0.00119 1.00000
  Se7 Se 0.74815 0.24696 0.99881 1.00000
  Se8 Se 0.74815 0.74934 0.50119 1.00000
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