导航

HEAS Data Platform · 材料科学计算数据库

CeDy3Er2

Alexandria ALEX

Alex-ID: agm005666074 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CeDy3Er2
Alex-ID
agm005666074
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
372.56
ų
晶胞参数 a
4.9978
Å
晶胞参数 b
9.9759
Å
晶胞参数 c
9.3252
Å
α 角
122.34
°
β 角
105.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeDy3Er2
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0581
eV/atom
形成能
0.0550
eV/atom
校正后总能量
-57.0815
eV
原始总能量
-57.0815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
20.8145
总磁矩
2.1992
μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

Dy5Er4 Dy7Er2 Ce

计算时间

2023-08-16 23:32:24.483499

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: agm005666074).

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 agm005666074
data_agm005666074
_cell_length_a     4.99782
_cell_length_b     9.97595
_cell_length_c     9.32525
_cell_angle_alpha  122.33640
_cell_angle_beta   105.54364
_cell_angle_gamma  90.00000
_cell_volume       372.55546
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.25000 0.00000 1.00000
  Dy2 Dy 0.50000 0.75000 0.00000 1.00000
  Dy3 Dy 0.16460 0.41460 0.32919 1.00000
  Dy4 Dy 0.83540 0.08540 0.67081 1.00000
  Dy5 Dy 0.83540 0.58540 0.67081 1.00000
  Dy6 Dy 0.16460 0.91460 0.32919 1.00000
  Er1 Er 0.66715 0.66703 0.33406 1.00000
  Er2 Er 0.33308 0.83297 0.66594 1.00000
  Er3 Er 0.66692 0.16703 0.33406 1.00000
  Er4 Er 0.33285 0.33297 0.66594 1.00000
获取直接链接