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DyU4O12

Alexandria ALEX

Alex-ID: agm099400941 · 空间群: Pm (#6)

基础信息

化学式
DyU4O12
Alex-ID
agm099400941
元素数
3
位点数
17
空间群
Pm (#6)
晶系
monoclinic
体积
282.00
ų
晶胞参数 a
4.1150
Å
晶胞参数 b
8.2439
Å
晶胞参数 c
8.3165
Å
α 角
90.03
°
β 角
90.02
°
γ 角
88.29
°

组成

元素组成(原子分数)
组成信息
化学式
DyU4O12
Dy
1.00 · 5.9%
U
4.00 · 23.5%
O
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-3.6297
eV/atom
校正后总能量
-170.9591
eV
原始总能量
-162.5316
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
14.1049
总磁矩
-0.0016
μB

其他信息

原型 ID

AB4C12_423_spg1

分解产物

U3O8 DyUO4

计算时间

2025-04-21 03:56:31

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: agm099400941).

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 agm099400941
data_agm099400941
_cell_length_a     4.11502
_cell_length_b     8.24390
_cell_length_c     8.31653
_cell_angle_alpha  90.02741
_cell_angle_beta   90.01922
_cell_angle_gamma  88.29479
_cell_volume       282.00359
_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 0.61703 0.79072 0.77964 1.00000
  U1 U 0.10260 0.06200 0.02762 1.00000
  U2 U 0.13263 0.56343 0.07396 1.00000
  U3 U 0.10239 0.06082 0.53009 1.00000
  U4 U 0.13221 0.56246 0.48602 1.00000
  O1 O 0.62458 0.58511 0.96533 1.00000
  O2 O 0.08877 0.31873 0.02595 1.00000
  O3 O 0.11962 0.79555 0.61570 1.00000
  O4 O 0.60474 0.01287 0.56027 1.00000
  O5 O 0.10017 0.08128 0.77885 1.00000
  O6 O 0.62460 0.58405 0.59480 1.00000
  O7 O 0.60491 0.01406 0.99730 1.00000
  O8 O 0.38171 0.47798 0.27977 1.00000
  O9 O 0.11956 0.79646 0.94375 1.00000
  O10 O 0.08788 0.31750 0.53193 1.00000
  O11 O 0.94466 0.68277 0.28024 1.00000
  O12 O 0.11195 0.04420 0.27879 1.00000
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