U4Ag2S9

Alexandria ALEX

Alex-ID: agm005642812 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

U4Ag2S9

Alex-ID

agm005642812

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

743.56

Å³

晶胞参数 a

6.7600

晶胞参数 b

6.7602

晶胞参数 c

18.7878

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

U4Ag2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1212

eV/atom

形成能

-1.4146

eV/atom

校正后总能量

-218.4422

原始总能量

-206.4999

电子结构

间接带隙

0.0092

直接带隙

0.0128

费米能级态密度

34.1833

总磁矩

12.2963

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

US2 US3 Ag

计算时间

2023-06-17 04:50:06.991547

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: agm005642812).

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 agm005642812
data_agm005642812
_cell_length_a     6.76003
_cell_length_b     6.76024
_cell_length_c     18.78782
_cell_angle_alpha  89.99621
_cell_angle_beta   89.99856
_cell_angle_gamma  59.99944
_cell_volume       743.55934
_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 0.33332 0.33334 0.98422 1.00000
  U2 U 0.33336 0.33332 0.48463 1.00000
  U3 U 0.66668 0.66666 0.01578 1.00000
  U4 U 0.33333 0.33333 0.17815 1.00000
  U5 U 0.66664 0.66668 0.51537 1.00000
  U6 U 0.66665 0.66664 0.32065 1.00000
  U7 U 0.33335 0.33336 0.67935 1.00000
  U8 U 0.66667 0.66667 0.82185 1.00000
  Ag1 Ag 0.99994 0.00020 0.34440 1.00000
  Ag2 Ag 0.00003 0.99978 0.15843 1.00000
  Ag3 Ag 0.00006 0.99980 0.65560 1.00000
  Ag4 Ag 0.99997 0.00022 0.84157 1.00000
  S1 S 0.99362 0.33022 0.75036 1.00000
  S2 S 0.33011 0.67617 0.75041 1.00000
  S3 S 0.67614 0.99373 0.75040 1.00000
  S4 S 0.00638 0.66978 0.24964 1.00000
  S5 S 0.66989 0.32383 0.24959 1.00000
  S6 S 0.32386 0.00627 0.24960 1.00000
  S7 S 0.66912 0.96503 0.41942 1.00000
  S8 S 0.96503 0.36583 0.41944 1.00000
  S9 S 0.36577 0.66919 0.41944 1.00000
  S10 S 0.63316 0.03601 0.08111 1.00000
  S11 S 0.33080 0.63316 0.08110 1.00000
  S12 S 0.03602 0.33079 0.08111 1.00000
  S13 S 0.33088 0.03497 0.58058 1.00000
  S14 S 0.03497 0.63417 0.58056 1.00000
  S15 S 0.63423 0.33081 0.58056 1.00000
  S16 S 0.36684 0.96399 0.91889 1.00000
  S17 S 0.66920 0.36684 0.91890 1.00000
  S18 S 0.96398 0.66921 0.91889 1.00000

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