导航

HEAS Data Platform · 材料科学计算数据库

Dy4Y2Er3

Alexandria ALEX

Alex-ID: agm034095752 · 空间群: C2/m (#12)

基础信息

化学式
Dy4Y2Er3
Alex-ID
agm034095752
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
282.41
ų
晶胞参数 a
9.4656
Å
晶胞参数 b
9.4656
Å
晶胞参数 c
9.4697
Å
α 角
64.55
°
β 角
115.45
°
γ 角
158.27
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y2Er3
Dy
4.00 · 44.4%
Y
2.00 · 22.2%
Er
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
0.0005
eV/atom
校正后总能量
-45.0251
eV
原始总能量
-45.0251
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
12.6003
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C4_1800_spg2

分解产物

Dy5Er4 Dy7Er2 Y5Er

计算时间

2025-02-13 12:03:46

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: agm034095752).

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 agm034095752
data_agm034095752
_cell_length_a     9.46558
_cell_length_b     9.46558
_cell_length_c     9.46973
_cell_angle_alpha  64.55398
_cell_angle_beta   115.44602
_cell_angle_gamma  158.27470
_cell_volume       282.41206
_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 0.81460 0.18540 0.66572 1.00000
  Dy2 Dy 0.18540 0.81460 0.33428 1.00000
  Dy3 Dy 0.51873 0.48127 0.33390 1.00000
  Dy4 Dy 0.48127 0.51873 0.66610 1.00000
  Y1 Y 0.33377 0.66623 0.00060 1.00000
  Y2 Y 0.66623 0.33377 0.99940 1.00000
  Er1 Er 0.85223 0.14777 0.33510 1.00000
  Er2 Er 0.14777 0.85223 0.66490 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
获取直接链接