DyU4O10

Alexandria ALEX

Alex-ID: agm005995162 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

DyU4O10

Alex-ID

agm005995162

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

196.40

Å³

晶胞参数 a

5.3963

晶胞参数 b

6.6088

晶胞参数 c

6.6088

α 角

80.41

β 角

65.90

γ 角

65.90

组成

元素组成（原子分数）

组成信息

化学式

DyU4O10

1.00 · 6.7%

4.00 · 26.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-3.8382

eV/atom

校正后总能量

-156.9118

原始总能量

-149.8889

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.0964

总磁矩

7.0008

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

DyU4O10

计算时间

2023-08-08 09:54:21.983737

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: agm005995162).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995162
data_agm005995162
_cell_length_a     5.39627
_cell_length_b     6.60876
_cell_length_c     6.60876
_cell_angle_alpha  80.40508
_cell_angle_beta   65.90403
_cell_angle_gamma  65.90402
_cell_volume       196.40179
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39884 0.80218 0.40014 1.00000
  U2 U 0.79898 0.59986 0.80218 1.00000
  U3 U 0.20102 0.40014 0.19782 1.00000
  U4 U 0.60116 0.19782 0.59986 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.64707 0.30355 0.89704 1.00000
  O3 O 0.04939 0.10296 0.30355 1.00000
  O4 O 0.45590 0.89704 0.69645 1.00000
  O5 O 0.84765 0.69645 0.10296 1.00000
  O6 O 0.35293 0.69645 0.10296 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15235 0.30355 0.89704 1.00000
  O9 O 0.54410 0.10296 0.30355 1.00000
  O10 O 0.95061 0.89704 0.69645 1.00000

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