导航

HEAS Data Platform · 材料科学计算数据库

Dy3Er5Bi

Alexandria ALEX

Alex-ID: agm072437786 · 空间群: Cm (#8)

基础信息

化学式
Dy3Er5Bi
Alex-ID
agm072437786
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
271.15
ų
晶胞参数 a
6.0961
Å
晶胞参数 b
6.0961
Å
晶胞参数 c
8.6809
Å
α 角
83.09
°
β 角
83.09
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Er5Bi
Dy
3.00 · 33.3%
Er
5.00 · 55.6%
Bi
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0818
eV/atom
形成能
-0.1250
eV/atom
校正后总能量
-41.6314
eV
原始总能量
-41.6314
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
11.8795
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C5_337_spg8

分解产物

Dy5Er4 DyEr5 Dy5Bi3

计算时间

2024-09-24 05:40:41.085018

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: agm072437786).

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 agm072437786
data_agm072437786
_cell_length_a     6.09614
_cell_length_b     6.09614
_cell_length_c     8.68090
_cell_angle_alpha  83.09017
_cell_angle_beta   83.09017
_cell_angle_gamma  120.00876
_cell_volume       271.15229
_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 0.32168 0.32168 0.55935 1.00000
  Dy2 Dy 0.67578 0.99925 0.55769 1.00000
  Dy3 Dy 0.99925 0.67578 0.55769 1.00000
  Er1 Er 0.10954 0.10954 0.22360 1.00000
  Er2 Er 0.22078 0.55383 0.88829 1.00000
  Er3 Er 0.77985 0.44995 0.21803 1.00000
  Er4 Er 0.55383 0.22078 0.88829 1.00000
  Er5 Er 0.44995 0.77985 0.21803 1.00000
  Bi1 Bi 0.88835 0.88835 0.88929 1.00000
获取直接链接