Li3U(AgSe3)2

Alexandria ALEX

Alex-ID: agm004635862 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li3U(AgSe3)2

Alex-ID

agm004635862

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

258.57

Å³

晶胞参数 a

6.6613

晶胞参数 b

6.6613

晶胞参数 c

7.0103

α 角

101.24

β 角

101.24

γ 角

116.51

组成

元素组成（原子分数）

组成信息

化学式

Li3U(AgSe3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0205

eV/atom

形成能

-0.7921

eV/atom

校正后总能量

-53.1814

原始总能量

-53.1814

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2856

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_276_spg12

分解产物

Li3USe4 Ag2Se AgSe2

计算时间

2022-06-27 19:20:42.638131

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: agm004635862).

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 agm004635862
data_agm004635862
_cell_length_a     6.66130
_cell_length_b     6.66130
_cell_length_c     7.01026
_cell_angle_alpha  101.23576
_cell_angle_beta   101.23576
_cell_angle_gamma  116.51034
_cell_volume       258.56665
_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
  Li1 Li 0.15967 0.84033 0.50000 1.00000
  Li2 Li 0.84033 0.15967 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32282 0.67718 0.00000 1.00000
  Ag2 Ag 0.67718 0.32282 0.00000 1.00000
  Se1 Se 0.92845 0.60329 0.73212 1.00000
  Se2 Se 0.74764 0.74764 0.22495 1.00000
  Se3 Se 0.07155 0.39671 0.26788 1.00000
  Se4 Se 0.60329 0.92845 0.73212 1.00000
  Se5 Se 0.25236 0.25236 0.77505 1.00000
  Se6 Se 0.39671 0.07155 0.26788 1.00000

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