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Dy4Y5Th2

Alexandria ALEX

Alex-ID: agm005641676 · 空间群: P2/m (#10)

基础信息

化学式
Dy4Y5Th2
Alex-ID
agm005641676
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
362.05
ų
晶胞参数 a
3.4977
Å
晶胞参数 b
8.8213
Å
晶胞参数 c
11.7656
Å
α 角
85.81
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4Y5Th2
Dy
4.00 · 36.4%
Y
5.00 · 45.5%
Th
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1477
eV/atom
形成能
0.1397
eV/atom
校正后总能量
-64.0386
eV
原始总能量
-64.0386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
21.1806
总磁矩
1.0420
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

Y2Th Dy5Y DyY5

计算时间

2023-06-22 19:34:42.652562

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: agm005641676).

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 agm005641676
data_agm005641676
_cell_length_a     3.49770
_cell_length_b     8.82131
_cell_length_c     11.76556
_cell_angle_alpha  85.80998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.04769
_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 0.50000 0.30394 0.54734 1.00000
  Dy2 Dy 0.50000 0.84087 0.89193 1.00000
  Dy3 Dy 0.50000 0.69606 0.45266 1.00000
  Dy4 Dy 0.50000 0.15913 0.10807 1.00000
  Y1 Y 0.00000 0.42656 0.29043 1.00000
  Y2 Y 0.00000 0.80334 0.16317 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.19666 0.83683 1.00000
  Y5 Y 0.00000 0.57344 0.70957 1.00000
  Th1 Th 0.00000 0.96245 0.63361 1.00000
  Th2 Th 0.00000 0.03755 0.36639 1.00000
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