YU9O20

Alexandria ALEX

Alex-ID: agm023929925 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

YU9O20

Alex-ID

agm023929925

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

396.05

Å³

晶胞参数 a

6.6265

晶胞参数 b

7.6532

晶胞参数 c

8.5552

α 角

77.08

β 角

75.03

γ 角

73.22

组成

元素组成（原子分数）

组成信息

化学式

YU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-3.7927

eV/atom

校正后总能量

-321.0003

原始总能量

-306.9545

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

48.1697

总磁矩

17.0028

μB

其他信息

原型 ID

AB9C20_2_spg1

分解产物

YU7O16 UO2

计算时间

2025-02-27 19:58:29

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: agm023929925).

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 agm023929925
data_agm023929925
_cell_length_a     6.62652
_cell_length_b     7.65321
_cell_length_c     8.55521
_cell_angle_alpha  77.07575
_cell_angle_beta   75.03484
_cell_angle_gamma  73.21561
_cell_volume       396.04998
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.19993 0.29897 0.10090 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.39774 0.60139 0.69962 1.00000
  U4 U 0.19958 0.80050 0.10180 1.00000
  U5 U 0.60226 0.39861 0.30038 1.00000
  U6 U 0.40014 0.09962 0.69871 1.00000
  U7 U 0.59986 0.90038 0.30129 1.00000
  U8 U 0.80007 0.70103 0.89910 1.00000
  U9 U 0.80042 0.19950 0.89820 1.00000
  O1 O 0.14892 0.60032 0.95265 1.00000
  O2 O 0.85108 0.39968 0.04735 1.00000
  O3 O 0.04992 0.69501 0.65303 1.00000
  O4 O 0.15020 0.09911 0.95014 1.00000
  O5 O 0.84980 0.90089 0.04986 1.00000
  O6 O 0.95008 0.30499 0.34697 1.00000
  O7 O 0.55298 0.69884 0.15022 1.00000
  O8 O 0.25352 0.49899 0.25024 1.00000
  O9 O 0.05092 0.20380 0.65171 1.00000
  O10 O 0.64889 0.59940 0.45056 1.00000
  O11 O 0.35111 0.40060 0.54944 1.00000
  O12 O 0.25472 0.99971 0.24685 1.00000
  O13 O 0.94908 0.79620 0.34829 1.00000
  O14 O 0.55150 0.20061 0.14785 1.00000
  O15 O 0.35452 0.89775 0.55185 1.00000
  O16 O 0.64548 0.10225 0.44815 1.00000
  O17 O 0.44702 0.30116 0.84978 1.00000
  O18 O 0.74648 0.50101 0.74976 1.00000
  O19 O 0.74528 0.00029 0.75315 1.00000
  O20 O 0.44850 0.79939 0.85215 1.00000

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