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U3Ag3S8

Alexandria ALEX

Alex-ID: agm005696954 · 空间群: R-3m (#166)

基础信息

化学式
U3Ag3S8
Alex-ID
agm005696954
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
345.82
ų
晶胞参数 a
7.6814
Å
晶胞参数 b
7.6814
Å
晶胞参数 c
7.6814
Å
α 角
63.58
°
β 角
63.58
°
γ 角
63.58
°

组成

元素组成(原子分数)
组成信息
化学式
U3Ag3S8
U
3.00 · 21.4%
Ag
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-1.2998
eV/atom
校正后总能量
-93.6357
eV
原始总能量
-88.3280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.9866
总磁矩
5.0000
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

US2 US3 Ag

计算时间

2023-06-29 11:14:08.347529

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: agm005696954).

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 agm005696954
data_agm005696954
_cell_length_a     7.68139
_cell_length_b     7.68139
_cell_length_c     7.68139
_cell_angle_alpha  63.57781
_cell_angle_beta   63.57780
_cell_angle_gamma  63.57782
_cell_volume       345.82211
_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 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.38471 0.38471 0.38471 1.00000
  Ag2 Ag 0.61529 0.61529 0.61529 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75712 0.75712 0.75712 1.00000
  S2 S 0.22458 0.75040 0.75040 1.00000
  S3 S 0.75040 0.22458 0.75040 1.00000
  S4 S 0.75040 0.75040 0.22458 1.00000
  S5 S 0.24288 0.24288 0.24288 1.00000
  S6 S 0.77542 0.24960 0.24960 1.00000
  S7 S 0.24960 0.77542 0.24960 1.00000
  S8 S 0.24960 0.24960 0.77542 1.00000
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