导航

HEAS Data Platform · 材料科学计算数据库

Dy4ErPu3Te8

Alexandria ALEX

Alex-ID: agm047339883 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy4ErPu3Te8
Alex-ID
agm047339883
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
474.00
ų
晶胞参数 a
8.7801
Å
晶胞参数 b
8.7801
Å
晶胞参数 c
8.7801
Å
α 角
59.58
°
β 角
59.58
°
γ 角
59.58
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4ErPu3Te8
Dy
4.00 · 25.0%
Er
1.00 · 6.3%
Pu
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-1.2260
eV/atom
校正后总能量
-110.7226
eV
原始总能量
-110.7226
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
31.8826
总磁矩
18.0840
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

DyPuTe2 Er5Te6 DyTe Pu

计算时间

2025-03-13 02:23:58

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: agm047339883).

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 agm047339883
data_agm047339883
_cell_length_a     8.78013
_cell_length_b     8.78013
_cell_length_c     8.78013
_cell_angle_alpha  59.57607
_cell_angle_beta   59.57607
_cell_angle_gamma  59.57607
_cell_volume       474.00462
_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 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.24901 0.24901 0.75442 1.00000
  Te2 Te 0.75442 0.24901 0.24901 1.00000
  Te3 Te 0.24840 0.24840 0.24840 1.00000
  Te4 Te 0.24901 0.75442 0.24901 1.00000
  Te5 Te 0.75099 0.24558 0.75099 1.00000
  Te6 Te 0.75160 0.75160 0.75160 1.00000
  Te7 Te 0.24558 0.75099 0.75099 1.00000
  Te8 Te 0.75099 0.75099 0.24558 1.00000
获取直接链接