U2Cu(GeO9)2

Alexandria ALEX

Alex-ID: agm005277040 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U2Cu(GeO9)2

Alex-ID

agm005277040

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

346.08

Å³

晶胞参数 a

8.2602

晶胞参数 b

8.2602

晶胞参数 c

7.1350

α 角

67.98

β 角

67.98

γ 角

51.43

组成

元素组成（原子分数）

组成信息

化学式

U2Cu(GeO9)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

18.00 · 78.3%

能量与稳定性

凸包上方能量

0.3609

eV/atom

形成能

-1.6171

eV/atom

校正后总能量

-162.4125

原始总能量

-149.7712

电子结构

间接带隙

0.1322

直接带隙

0.1731

费米能级态密度

3.0873

总磁矩

5.0214

μB

其他信息

原型 ID

AB2C2D18_8_spg12

分解产物

UO3 CuO5 O2 GeO2

计算时间

2023-05-09 11:04:12.311764

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: agm005277040).

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 agm005277040
data_agm005277040
_cell_length_a     8.26024
_cell_length_b     8.26024
_cell_length_c     7.13499
_cell_angle_alpha  67.97618
_cell_angle_beta   67.97618
_cell_angle_gamma  51.42803
_cell_volume       346.08377
_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
  U1 U 0.25190 0.25190 0.63135 1.00000
  U2 U 0.74810 0.74810 0.36865 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.29333 0.29333 0.13562 1.00000
  Ge2 Ge 0.70667 0.70667 0.86438 1.00000
  O1 O 0.32951 0.67049 0.00000 1.00000
  O2 O 0.67049 0.32951 0.00000 1.00000
  O3 O 0.08391 0.08391 0.12299 1.00000
  O4 O 0.91609 0.91609 0.87701 1.00000
  O5 O 0.44456 0.07967 0.31437 1.00000
  O6 O 0.07967 0.44456 0.31437 1.00000
  O7 O 0.55544 0.92033 0.68563 1.00000
  O8 O 0.92033 0.55544 0.68563 1.00000
  O9 O 0.43904 0.43904 0.95171 1.00000
  O10 O 0.56096 0.56096 0.04829 1.00000
  O11 O 0.26056 0.26056 0.92960 1.00000
  O12 O 0.73944 0.73944 0.07040 1.00000
  O13 O 0.38453 0.38453 0.50061 1.00000
  O14 O 0.61547 0.61547 0.49939 1.00000
  O15 O 0.11126 0.11126 0.74714 1.00000
  O16 O 0.88874 0.88874 0.25286 1.00000
  O17 O 0.08634 0.91366 0.50000 1.00000
  O18 O 0.91366 0.08634 0.50000 1.00000

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