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Dy2Ho3Er

Alexandria ALEX

Alex-ID: agm003409367 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Ho3Er
Alex-ID
agm003409367
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
369.88
ų
晶胞参数 a
5.5625
Å
晶胞参数 b
8.8749
Å
晶胞参数 c
9.5919
Å
α 角
122.71
°
β 角
90.00
°
γ 角
108.22
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Ho3Er
Dy
4.00 · 33.3%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
0.0726
eV/atom
校正后总能量
-54.1412
eV
原始总能量
-54.1412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
22.2607
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3_882_spg12

分解产物

Dy2Ho5Er2 Dy5Ho Dy2Ho7

计算时间

2022-02-22 21:51:37.346505

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: agm003409367).

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 agm003409367
data_agm003409367
_cell_length_a     5.56247
_cell_length_b     8.87494
_cell_length_c     9.59192
_cell_angle_alpha  122.71489
_cell_angle_beta   90.00019
_cell_angle_gamma  108.21690
_cell_volume       369.88406
_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 0.49981 0.99974 0.83357 1.00000
  Dy2 Dy 0.50019 0.00026 0.16643 1.00000
  Dy3 Dy 0.74970 0.49941 0.08266 1.00000
  Dy4 Dy 0.25030 0.50059 0.91734 1.00000
  Ho1 Ho 0.25038 0.50075 0.58382 1.00000
  Ho2 Ho 0.99972 0.99957 0.66705 1.00000
  Ho3 Ho 0.62486 0.24972 0.62443 1.00000
  Ho4 Ho 0.37514 0.75028 0.37557 1.00000
  Ho5 Ho 0.00028 0.00043 0.33295 1.00000
  Ho6 Ho 0.74962 0.49925 0.41618 1.00000
  Er1 Er 0.87487 0.74972 0.87438 1.00000
  Er2 Er 0.12513 0.25028 0.12562 1.00000
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