UAg2(WO5)2

Alexandria ALEX

Alex-ID: agm005268355 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

UAg2(WO5)2

Alex-ID

agm005268355

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

863.43

Å³

晶胞参数 a

7.6721

晶胞参数 b

8.7971

晶胞参数 c

12.7930

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

UAg2(WO5)2

4.00 · 6.7%

8.00 · 13.3%

40.00 · 66.7%

能量与稳定性

凸包上方能量

0.0214

eV/atom

形成能

-2.1631

eV/atom

校正后总能量

-499.7026

原始总能量

-436.8030

电子结构

间接带隙

0.9414

直接带隙

0.9663

费米能级态密度

-0.1046

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_44_spg62

分解产物

Ag2O WO3 UO3

计算时间

2024-10-14 14:11:31

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: agm005268355).

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 agm005268355
data_agm005268355
_cell_length_a     7.67212
_cell_length_b     8.79712
_cell_length_c     12.79304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       863.43397
_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 0.75000 0.02443 0.00022 1.00000
  U2 U 0.25000 0.97557 0.99978 1.00000
  U3 U 0.75000 0.52443 0.49978 1.00000
  U4 U 0.25000 0.47557 0.50022 1.00000
  Ag1 Ag 0.75000 0.82364 0.29322 1.00000
  Ag2 Ag 0.75000 0.18514 0.69431 1.00000
  Ag3 Ag 0.25000 0.31486 0.19431 1.00000
  Ag4 Ag 0.25000 0.81486 0.30569 1.00000
  Ag5 Ag 0.75000 0.68514 0.80569 1.00000
  Ag6 Ag 0.75000 0.32364 0.20678 1.00000
  Ag7 Ag 0.25000 0.17636 0.70678 1.00000
  Ag8 Ag 0.25000 0.67636 0.79322 1.00000
  W1 W 0.00006 0.85009 0.57539 1.00000
  W2 W 0.99994 0.64991 0.07539 1.00000
  W3 W 0.00006 0.35009 0.92461 1.00000
  W4 W 0.50006 0.64991 0.07539 1.00000
  W5 W 0.99994 0.14991 0.42461 1.00000
  W6 W 0.49994 0.35009 0.92461 1.00000
  W7 W 0.49994 0.85009 0.57539 1.00000
  W8 W 0.50006 0.14991 0.42461 1.00000
  O1 O 0.25000 0.99601 0.14207 1.00000
  O2 O 0.25000 0.36264 0.92416 1.00000
  O3 O 0.75000 0.04188 0.14417 1.00000
  O4 O 0.25000 0.49601 0.35793 1.00000
  O5 O 0.75000 0.00399 0.85793 1.00000
  O6 O 0.01396 0.70946 0.20927 1.00000
  O7 O 0.75000 0.54188 0.35583 1.00000
  O8 O 0.98604 0.29054 0.79073 1.00000
  O9 O 0.51396 0.29054 0.79073 1.00000
  O10 O 0.97519 0.85178 0.00882 1.00000
  O11 O 0.25000 0.45812 0.64417 1.00000
  O12 O 0.01396 0.20946 0.29073 1.00000
  O13 O 0.47519 0.14822 0.99118 1.00000
  O14 O 0.48604 0.70946 0.20927 1.00000
  O15 O 0.47519 0.64822 0.50882 1.00000
  O16 O 0.02481 0.64822 0.50882 1.00000
  O17 O 0.48604 0.20946 0.29073 1.00000
  O18 O 0.02427 0.43485 0.08857 1.00000
  O19 O 0.75000 0.13736 0.42416 1.00000
  O20 O 0.25000 0.86264 0.57584 1.00000
  O21 O 0.47573 0.93485 0.41143 1.00000
  O22 O 0.47573 0.43485 0.08857 1.00000
  O23 O 0.75000 0.31298 0.95764 1.00000
  O24 O 0.52481 0.85178 0.00882 1.00000
  O25 O 0.52427 0.56515 0.91143 1.00000
  O26 O 0.75000 0.81298 0.54236 1.00000
  O27 O 0.25000 0.18702 0.45764 1.00000
  O28 O 0.97519 0.35178 0.49118 1.00000
  O29 O 0.25000 0.95812 0.85583 1.00000
  O30 O 0.75000 0.63736 0.07584 1.00000
  O31 O 0.97573 0.06515 0.58857 1.00000
  O32 O 0.75000 0.50399 0.64207 1.00000
  O33 O 0.97573 0.56515 0.91143 1.00000
  O34 O 0.52427 0.06515 0.58857 1.00000
  O35 O 0.51396 0.79054 0.70927 1.00000
  O36 O 0.98604 0.79054 0.70927 1.00000
  O37 O 0.02427 0.93485 0.41143 1.00000
  O38 O 0.52481 0.35178 0.49118 1.00000
  O39 O 0.02481 0.14822 0.99118 1.00000
  O40 O 0.25000 0.68702 0.04236 1.00000

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