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Dy8(ThSc)3

Alexandria ALEX

Alex-ID: agm005691345 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Dy8(ThSc)3
Alex-ID
agm005691345
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
441.75
ų
晶胞参数 a
5.4209
Å
晶胞参数 b
10.0485
Å
晶胞参数 c
10.0485
Å
α 角
58.04
°
β 角
74.35
°
γ 角
74.35
°

组成

元素组成（原子分数）
组成信息
化学式
Dy8(ThSc)3
Dy
8.00 · 57.1%
Th
3.00 · 21.4%
Sc
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.4229
eV/atom
形成能
0.4164
eV/atom
校正后总能量
-72.2618
eV
原始总能量
-72.2618
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
20.1954
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_60_spg71

分解产物

Dy2Th Dy Sc

计算时间

2023-06-29 11:20:48.326933

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: agm005691345).

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 agm005691345
data_agm005691345
_cell_length_a     5.42086
_cell_length_b     10.04851
_cell_length_c     10.04851
_cell_angle_alpha  58.04209
_cell_angle_beta   74.35155
_cell_angle_gamma  74.35155
_cell_volume       441.75257
_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 0.62483 0.11889 0.63145 1.00000
  Dy2 Dy 0.37517 0.88111 0.36855 1.00000
  Dy3 Dy 0.62483 0.63145 0.11889 1.00000
  Dy4 Dy 0.37517 0.36855 0.88111 1.00000
  Dy5 Dy 0.80347 0.85142 0.54164 1.00000
  Dy6 Dy 0.19653 0.14858 0.45836 1.00000
  Dy7 Dy 0.80347 0.54164 0.85142 1.00000
  Dy8 Dy 0.19653 0.45836 0.14858 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.75951 0.24049 1.00000
  Th3 Th 1.00000 0.24049 0.75951 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.83260 0.16741 0.16740 1.00000
  Sc3 Sc 0.16740 0.83259 0.83260 1.00000
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