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UAg(SeO4)2

Alexandria ALEX

Alex-ID: agm067438947 · 空间群: P-1 (#2)

基础信息

化学式
UAg(SeO4)2
Alex-ID
agm067438947
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
237.68
ų
晶胞参数 a
5.3472
Å
晶胞参数 b
7.1872
Å
晶胞参数 c
7.1198
Å
α 角
74.75
°
β 角
66.35
°
γ 角
74.43
°

组成

元素组成(原子分数)
组成信息
化学式
UAg(SeO4)2
U
1.00 · 8.3%
Ag
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-1.8919
eV/atom
校正后总能量
-83.4886
eV
原始总能量
-77.8703
eV

电子结构

间接带隙
0.2387
eV
直接带隙
0.4278
eV
费米能级态密度
1.1688
总磁矩
1.0338
μB

其他信息

原型 ID

ABC2D8_614_spg2

分解产物

Ag2SeO4 USeO5 USe2O7

计算时间

2024-12-09 09:22:56

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: agm067438947).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm067438947
data_agm067438947
_cell_length_a     5.34724
_cell_length_b     7.18724
_cell_length_c     7.11975
_cell_angle_alpha  74.75299
_cell_angle_beta   66.35135
_cell_angle_gamma  74.43368
_cell_volume       237.68295
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.36869 0.76405 0.37079 1.00000
  Se2 Se 0.63131 0.23595 0.62921 1.00000
  O1 O 0.30711 0.19333 0.80895 1.00000
  O2 O 0.85178 0.05350 0.73706 1.00000
  O3 O 0.73688 0.22164 0.09262 1.00000
  O4 O 0.69289 0.80667 0.19105 1.00000
  O5 O 0.14822 0.94650 0.26294 1.00000
  O6 O 0.26312 0.77836 0.90738 1.00000
  O7 O 0.35365 0.55132 0.31555 1.00000
  O8 O 0.64635 0.44868 0.68445 1.00000
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