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DyErPuSe3

Alexandria ALEX

Alex-ID: agm062425562 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
DyErPuSe3
Alex-ID
agm062425562
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
288.87
ų
晶胞参数 a
7.0764
Å
晶胞参数 b
4.0830
Å
晶胞参数 c
9.9979
Å
α 角
90.00
°
β 角
89.87
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
DyErPuSe3
Dy
2.00 · 16.7%
Er
2.00 · 16.7%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-1.6839
eV/atom
校正后总能量
-88.1470
eV
原始总能量
-88.1470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
17.7132
总磁矩
11.7788
μB

其他信息

原型 ID

ABCD3_927_spg11

分解产物

Dy2Er3PuSe6 Er2PuSe3 Dy4ErPu3Se8

计算时间

2024-11-29 12:39:31.029173

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: agm062425562).

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 agm062425562
data_agm062425562
_cell_length_a     7.07636
_cell_length_b     4.08297
_cell_length_c     9.99795
_cell_angle_alpha  90.00000
_cell_angle_beta   89.86682
_cell_angle_gamma  90.00000
_cell_volume       288.86555
_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 0.41726 0.75000 0.33395 1.00000
  Dy2 Dy 0.58274 0.25000 0.66605 1.00000
  Er1 Er 0.75185 0.75000 0.00116 1.00000
  Er2 Er 0.24815 0.25000 0.99884 1.00000
  Pu1 Pu 0.08374 0.75000 0.66878 1.00000
  Pu2 Pu 0.91626 0.25000 0.33122 1.00000
  Se1 Se 0.91231 0.25000 0.83863 1.00000
  Se2 Se 0.08769 0.75000 0.16137 1.00000
  Se3 Se 0.42128 0.75000 0.83816 1.00000
  Se4 Se 0.57872 0.25000 0.16184 1.00000
  Se5 Se 0.25285 0.25000 0.49898 1.00000
  Se6 Se 0.74715 0.75000 0.50102 1.00000
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