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Dy4Ho3Sc5

Alexandria ALEX

Alex-ID: agm003382995 · 空间群: C2/m (#12)

基础信息

化学式
Dy4Ho3Sc5
Alex-ID
agm003382995
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
348.58
ų
晶胞参数 a
5.6679
Å
晶胞参数 b
8.1756
Å
晶胞参数 c
9.0516
Å
α 角
102.26
°
β 角
71.75
°
γ 角
69.72
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Ho3Sc5
Dy
4.00 · 33.3%
Ho
3.00 · 25.0%
Sc
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.2473
eV/atom
形成能
0.2454
eV/atom
校正后总能量
-60.8633
eV
原始总能量
-60.8633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
19.9599
总磁矩
0.7126
μB

其他信息

原型 ID

A3B4C5_46_spg12

分解产物

Dy2Ho7 Dy5Ho Sc

计算时间

2022-02-12 07:53:15.295381

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: agm003382995).

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 agm003382995
data_agm003382995
_cell_length_a     5.66787
_cell_length_b     8.17565
_cell_length_c     9.05156
_cell_angle_alpha  102.25558
_cell_angle_beta   71.75457
_cell_angle_gamma  69.71859
_cell_volume       348.58350
_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 0.85799 0.22826 0.05575 1.00000
  Dy2 Dy 0.17259 0.03733 0.61750 1.00000
  Dy3 Dy 0.82741 0.96267 0.38250 1.00000
  Dy4 Dy 0.14201 0.77174 0.94425 1.00000
  Ho1 Ho 0.53241 0.69444 0.24075 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.46759 0.30556 0.75925 1.00000
  Sc1 Sc 0.63961 0.92235 0.79844 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.19643 0.47049 0.13665 1.00000
  Sc4 Sc 0.80357 0.52951 0.86335 1.00000
  Sc5 Sc 0.36039 0.07765 0.20156 1.00000
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