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Dy7Y4Ho

Alexandria ALEX

Alex-ID: agm003665563 · 空间群: C2/m (#12)

基础信息

化学式
Dy7Y4Ho
Alex-ID
agm003665563
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
394.08
ų
晶胞参数 a
5.8819
Å
晶胞参数 b
11.5593
Å
晶胞参数 c
6.6762
Å
α 角
83.95
°
β 角
63.86
°
γ 角
75.26
°

组成

元素组成(原子分数)
组成信息
化学式
Dy7Y4Ho
Dy
7.00 · 58.3%
Y
4.00 · 33.3%
Ho
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2896
eV/atom
形成能
0.2861
eV/atom
校正后总能量
-59.2240
eV
原始总能量
-59.2240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
20.6027
总磁矩
0.0002
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Dy5Y Dy5Ho DyY5

计算时间

2022-05-04 04:23:59.252642

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: agm003665563).

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 agm003665563
data_agm003665563
_cell_length_a     5.88193
_cell_length_b     11.55933
_cell_length_c     6.67616
_cell_angle_alpha  83.94614
_cell_angle_beta   63.86309
_cell_angle_gamma  75.26056
_cell_volume       394.08251
_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 0.78865 0.92412 0.49858 1.00000
  Dy2 Dy 0.21135 0.07588 0.50142 1.00000
  Dy3 Dy 0.06311 0.68119 0.19258 1.00000
  Dy4 Dy 0.93689 0.31881 0.80742 1.00000
  Dy5 Dy 0.36751 0.49941 0.76558 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63249 0.50059 0.23442 1.00000
  Y1 Y 0.63729 0.22417 0.50124 1.00000
  Y2 Y 0.36271 0.77583 0.49876 1.00000
  Y3 Y 0.75831 0.67994 0.80345 1.00000
  Y4 Y 0.24169 0.32006 0.19655 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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