导航

HEAS Data Platform · 材料科学计算数据库

Dy3(PuMn)4

Alexandria ALEX

Alex-ID: agm009090118 · 空间群: P-1 (#2)

基础信息

化学式
Dy3(PuMn)4
Alex-ID
agm009090118
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
234.38
ų
晶胞参数 a
5.1408
Å
晶胞参数 b
6.3041
Å
晶胞参数 c
8.1671
Å
α 角
65.90
°
β 角
77.05
°
γ 角
89.62
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(PuMn)4
Dy
3.00 · 27.3%
Pu
4.00 · 36.4%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1373
eV/atom
形成能
0.1049
eV/atom
校正后总能量
-106.6632
eV
原始总能量
-106.6632
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
18.8438
总磁矩
-13.2563
μB

其他信息

原型 ID

A3B4C4_53_spg71

分解产物

Dy2PuMn2 Pu Mn

计算时间

2024-03-07 03:59:06.317227

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: agm009090118).

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 agm009090118
data_agm009090118
_cell_length_a     5.14084
_cell_length_b     6.30406
_cell_length_c     8.16705
_cell_angle_alpha  65.89643
_cell_angle_beta   77.04672
_cell_angle_gamma  89.62330
_cell_volume       234.37708
_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 0.92357 0.87045 0.22005 1.00000
  Dy2 Dy 0.07643 0.12955 0.77995 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.63102 0.48809 0.65661 1.00000
  Pu2 Pu 0.39929 0.07806 0.30520 1.00000
  Pu3 Pu 0.36898 0.51191 0.34339 1.00000
  Pu4 Pu 0.60071 0.92194 0.69480 1.00000
  Mn1 Mn 0.87703 0.21562 0.43049 1.00000
  Mn2 Mn 0.12297 0.78438 0.56951 1.00000
  Mn3 Mn 0.47927 0.77552 0.04877 1.00000
  Mn4 Mn 0.52073 0.22448 0.95123 1.00000
获取直接链接