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Y5U2O12

Alexandria ALEX

Alex-ID: agm005682146 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Y5U2O12
Alex-ID
agm005682146
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
284.14
ų
晶胞参数 a
6.1328
Å
晶胞参数 b
6.9754
Å
晶胞参数 c
7.7728
Å
α 角
106.06
°
β 角
90.00
°
γ 角
116.08
°

组成

元素组成（原子分数）
组成信息
化学式
Y5U2O12
Y
5.00 · 26.3%
U
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1604
eV/atom
形成能
-3.7731
eV/atom
校正后总能量
-186.0785
eV
原始总能量
-177.6510
eV

电子结构

间接带隙
0.2479
eV
直接带隙
0.2479
eV
费米能级态密度
1.9266
总磁矩
1.0189
μB

其他信息

原型 ID

A2B5C12_320_spg12

分解产物

Y5U2O12

计算时间

2023-06-26 02:38:55.115345

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: agm005682146).

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 agm005682146
data_agm005682146
_cell_length_a     6.13280
_cell_length_b     6.97536
_cell_length_c     7.77279
_cell_angle_alpha  106.05598
_cell_angle_beta   90.00000
_cell_angle_gamma  116.07867
_cell_volume       284.14454
_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
  Y1 Y 0.29653 0.59306 0.63496 1.00000
  Y2 Y 0.31063 0.62126 0.19560 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68937 0.37874 0.80440 1.00000
  Y5 Y 0.70347 0.40694 0.36504 1.00000
  U1 U 0.77539 0.00000 0.00000 1.00000
  U2 U 0.22461 0.00000 0.00000 1.00000
  O1 O 0.98596 0.97192 0.21144 1.00000
  O2 O 0.09025 0.65038 0.89574 1.00000
  O3 O 0.56013 0.65038 0.89574 1.00000
  O4 O 0.10144 0.69354 0.43491 1.00000
  O5 O 0.59210 0.69354 0.43491 1.00000
  O6 O 0.50504 0.01008 0.81607 1.00000
  O7 O 0.49496 0.98992 0.18393 1.00000
  O8 O 0.89856 0.30646 0.56509 1.00000
  O9 O 0.40790 0.30646 0.56509 1.00000
  O10 O 0.90975 0.34962 0.10426 1.00000
  O11 O 0.43987 0.34962 0.10426 1.00000
  O12 O 0.01404 0.02808 0.78856 1.00000
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