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Dy3Ho8Sc3

Alexandria ALEX

Alex-ID: agm005691372 · 空间群: Immm (#71)

基础信息

化学式
Dy3Ho8Sc3
Alex-ID
agm005691372
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
434.76
ų
晶胞参数 a
5.3105
Å
晶胞参数 b
10.1585
Å
晶胞参数 c
10.1579
Å
α 角
56.17
°
β 角
74.85
°
γ 角
74.85
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Ho8Sc3
Dy
3.00 · 21.4%
Ho
8.00 · 57.1%
Sc
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.3885
eV/atom
形成能
0.3858
eV/atom
校正后总能量
-64.0325
eV
原始总能量
-64.0325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
18.4082
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_60_spg71

分解产物

Dy2Ho7 Dy5Ho Sc

计算时间

2023-06-29 11:11:56.188381

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: agm005691372).

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 agm005691372
data_agm005691372
_cell_length_a     5.31050
_cell_length_b     10.15848
_cell_length_c     10.15789
_cell_angle_alpha  56.16768
_cell_angle_beta   74.84687
_cell_angle_gamma  74.84788
_cell_volume       434.75751
_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 0.50021 0.00000 0.00000 1.00000
  Dy2 Dy 0.00003 0.74485 0.25515 1.00000
  Dy3 Dy 0.00003 0.25515 0.74485 1.00000
  Ho1 Ho 0.62221 0.11546 0.64008 1.00000
  Ho2 Ho 0.37775 0.88454 0.35993 1.00000
  Ho3 Ho 0.62221 0.64011 0.11542 1.00000
  Ho4 Ho 0.37775 0.35990 0.88457 1.00000
  Ho5 Ho 0.79845 0.85782 0.54522 1.00000
  Ho6 Ho 0.20149 0.14218 0.45478 1.00000
  Ho7 Ho 0.79846 0.54519 0.85781 1.00000
  Ho8 Ho 0.20147 0.45481 0.14219 1.00000
  Sc1 Sc 0.50002 0.50000 0.50000 1.00000
  Sc2 Sc 0.83281 0.16714 0.16715 1.00000
  Sc3 Sc 0.16711 0.83286 0.83285 1.00000
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