Dy4UO10

Alexandria ALEX

Alex-ID: agm005995156 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Dy4UO10

Alex-ID

agm005995156

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

194.62

Å³

晶胞参数 a

5.2683

晶胞参数 b

6.6242

晶胞参数 c

6.6242

α 角

80.90

β 角

66.57

γ 角

66.57

组成

元素组成（原子分数）

组成信息

化学式

Dy4UO10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0965

eV/atom

形成能

-3.6463

eV/atom

校正后总能量

-133.9795

原始总能量

-126.9566

电子结构

间接带隙

0.0000

直接带隙

0.0245

费米能级态密度

11.1700

总磁矩

1.5961

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Dy2UO6 DyO2

计算时间

2023-08-08 09:53:48.143167

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: agm005995156).

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 agm005995156
data_agm005995156
_cell_length_a     5.26833
_cell_length_b     6.62425
_cell_length_c     6.62425
_cell_angle_alpha  80.90165
_cell_angle_beta   66.56833
_cell_angle_gamma  66.56835
_cell_volume       194.62189
_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 0.40085 0.79955 0.39874 1.00000
  Dy2 Dy 0.79960 0.60126 0.79955 1.00000
  Dy3 Dy 0.20040 0.39874 0.20045 1.00000
  Dy4 Dy 0.59915 0.20045 0.60126 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66355 0.28607 0.90735 1.00000
  O3 O 0.05038 0.09265 0.28607 1.00000
  O4 O 0.42910 0.90735 0.71393 1.00000
  O5 O 0.85697 0.71393 0.09265 1.00000
  O6 O 0.33645 0.71393 0.09265 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14303 0.28607 0.90735 1.00000
  O9 O 0.57090 0.09265 0.28607 1.00000
  O10 O 0.94962 0.90735 0.71393 1.00000

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