K2U(WO5)2

Alexandria ALEX

Alex-ID: agm011243345 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2U(WO5)2

Alex-ID

agm011243345

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

498.47

Å³

晶胞参数 a

7.6964

晶胞参数 b

7.6927

晶胞参数 c

8.7097

α 角

91.73

β 角

89.94

γ 角

104.73

组成

元素组成（原子分数）

组成信息

化学式

K2U(WO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0015

eV/atom

形成能

-2.6473

eV/atom

校正后总能量

-257.3801

原始总能量

-225.9303

电子结构

间接带隙

2.0758

直接带隙

2.0811

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_43_spg2

分解产物

K2U(WO5)2

计算时间

2024-12-28 09:53:49

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: agm011243345).

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 agm011243345
data_agm011243345
_cell_length_a     7.69636
_cell_length_b     7.69269
_cell_length_c     8.70972
_cell_angle_alpha  91.73288
_cell_angle_beta   89.94251
_cell_angle_gamma  104.73240
_cell_volume       498.47239
_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
  K1 K 0.90539 0.59620 0.21228 1.00000
  K2 K 0.60700 0.42353 0.77095 1.00000
  K3 K 0.09461 0.40380 0.78772 1.00000
  K4 K 0.39300 0.57647 0.22905 1.00000
  U1 U 0.24944 0.99288 0.97562 1.00000
  U2 U 0.75056 0.00712 0.02438 1.00000
  W1 W 0.03470 0.13730 0.36021 1.00000
  W2 W 0.53608 0.13889 0.36103 1.00000
  W3 W 0.96530 0.86270 0.63979 1.00000
  W4 W 0.46392 0.86111 0.63897 1.00000
  O1 O 0.76999 0.07944 0.31045 1.00000
  O2 O 0.38490 0.62755 0.67730 1.00000
  O3 O 0.00651 0.14539 0.57320 1.00000
  O4 O 0.31341 0.23839 0.94434 1.00000
  O5 O 0.23001 0.92056 0.68955 1.00000
  O6 O 0.28692 0.14409 0.36577 1.00000
  O7 O 0.71308 0.85591 0.63423 1.00000
  O8 O 0.43378 0.85482 0.42567 1.00000
  O9 O 0.18862 0.74837 0.01135 1.00000
  O10 O 0.03160 0.02775 0.14613 1.00000
  O11 O 0.68659 0.76161 0.05566 1.00000
  O12 O 0.48377 0.03182 0.14613 1.00000
  O13 O 0.81138 0.25163 0.98865 1.00000
  O14 O 0.61510 0.37245 0.32270 1.00000
  O15 O 0.56622 0.14518 0.57433 1.00000
  O16 O 0.07420 0.36956 0.31795 1.00000
  O17 O 0.96840 0.97225 0.85387 1.00000
  O18 O 0.99349 0.85461 0.42680 1.00000
  O19 O 0.51623 0.96818 0.85387 1.00000
  O20 O 0.92580 0.63044 0.68205 1.00000

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