Th9UO20

Alexandria ALEX

Alex-ID: agm023895986 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Th9UO20

Alex-ID

agm023895986

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

440.33

Å³

晶胞参数 a

6.8656

晶胞参数 b

7.9274

晶胞参数 c

8.8630

α 角

102.93

β 角

97.42

γ 角

106.77

组成

元素组成（原子分数）

组成信息

化学式

Th9UO20

9.00 · 30.0%

1.00 · 3.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0167

eV/atom

形成能

-4.2895

eV/atom

校正后总能量

-305.9378

原始总能量

-291.8920

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

10.8206

总磁矩

2.0000

μB

其他信息

原型 ID

AB9C20_1_spg2

分解产物

UO2 ThO2

计算时间

2024-12-22 19:53:46

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: agm023895986).

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 agm023895986
data_agm023895986
_cell_length_a     6.86557
_cell_length_b     7.92736
_cell_length_c     8.86297
_cell_angle_alpha  102.93411
_cell_angle_beta   97.42045
_cell_angle_gamma  106.77210
_cell_volume       440.32833
_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
  Th1 Th 0.80047 0.60088 0.60111 1.00000
  Th2 Th 0.59976 0.19913 0.19933 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.80065 0.10000 0.60116 1.00000
  Th5 Th 0.19953 0.39912 0.39889 1.00000
  Th6 Th 0.60090 0.70068 0.19955 1.00000
  Th7 Th 0.39910 0.29932 0.80045 1.00000
  Th8 Th 0.19935 0.90000 0.39884 1.00000
  Th9 Th 0.40024 0.80087 0.80067 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85013 0.32478 0.44962 1.00000
  O2 O 0.65347 0.92583 0.04926 1.00000
  O3 O 0.45046 0.52540 0.65031 1.00000
  O4 O 0.94985 0.77742 0.14844 1.00000
  O5 O 0.84945 0.82497 0.44992 1.00000
  O6 O 0.75144 0.37533 0.75039 1.00000
  O7 O 0.24663 0.12298 0.24663 1.00000
  O8 O 0.65055 0.42493 0.05019 1.00000
  O9 O 0.95038 0.27117 0.14760 1.00000
  O10 O 0.45079 0.02519 0.65052 1.00000
  O11 O 0.54921 0.97481 0.34948 1.00000
  O12 O 0.04962 0.72883 0.85240 1.00000
  O13 O 0.75337 0.87702 0.75337 1.00000
  O14 O 0.24856 0.62467 0.24961 1.00000
  O15 O 0.34945 0.57507 0.94981 1.00000
  O16 O 0.05015 0.22258 0.85156 1.00000
  O17 O 0.54954 0.47460 0.34969 1.00000
  O18 O 0.15055 0.17503 0.55008 1.00000
  O19 O 0.34653 0.07417 0.95074 1.00000
  O20 O 0.14987 0.67522 0.55038 1.00000

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