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Dy4Y4Th3

Alexandria ALEX

Alex-ID: agm005703370 · 空间群: Cmmm (#65)

基础信息

化学式
Dy4Y4Th3
Alex-ID
agm005703370
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
356.11
ų
晶胞参数 a
3.5640
Å
晶胞参数 b
5.7163
Å
晶胞参数 c
18.0667
Å
α 角
99.09
°
β 角
101.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y4Th3
Dy
4.00 · 36.4%
Y
4.00 · 36.4%
Th
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0693
eV/atom
形成能
0.0592
eV/atom
校正后总能量
-65.8827
eV
原始总能量
-65.8827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
18.5291
总磁矩
0.0003
μB

其他信息

原型 ID

A3B4C4_105_spg12

分解产物

Y2Th Dy5Y DyTh

计算时间

2023-07-02 02:17:50.264671

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: agm005703370).

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 agm005703370
data_agm005703370
_cell_length_a     3.56398
_cell_length_b     5.71632
_cell_length_c     18.06665
_cell_angle_alpha  99.09145
_cell_angle_beta   101.38166
_cell_angle_gamma  89.99783
_cell_volume       356.11335
_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 0.69535 0.09831 0.19661 1.00000
  Dy2 Dy 0.06056 0.27987 0.55983 1.00000
  Dy3 Dy 0.93940 0.72016 0.44017 1.00000
  Dy4 Dy 0.30464 0.90172 0.80339 1.00000
  Y1 Y 0.59141 0.54619 0.09208 1.00000
  Y2 Y 0.40856 0.45384 0.90793 1.00000
  Y3 Y 0.62096 0.81015 0.62040 1.00000
  Y4 Y 0.37901 0.18988 0.37960 1.00000
  Th1 Th 0.26139 0.63146 0.26274 1.00000
  Th2 Th 0.73856 0.36857 0.73726 1.00000
  Th3 Th 0.00002 0.00001 1.00000 1.00000
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