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Sr2UAgS5

Alexandria ALEX

Alex-ID: agm005158446 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2UAgS5
Alex-ID
agm005158446
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
453.52
ų
晶胞参数 a
4.0927
Å
晶胞参数 b
8.9241
Å
晶胞参数 c
12.7573
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.26
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2UAgS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
-1.8264
eV/atom
校正后总能量
-109.1860
eV
原始总能量
-102.5514
eV

电子结构

间接带隙
0.0168
eV
直接带隙
0.0538
eV
费米能级态密度
9.8216
总磁矩
1.9988
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

Sr5(US4)3 Sr(AgS)2 Ag2S AgS2

计算时间

2023-01-19 13:53:14.399183

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: agm005158446).

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 agm005158446
data_agm005158446
_cell_length_a     4.09266
_cell_length_b     8.92406
_cell_length_c     12.75729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.25613
_cell_volume       453.52103
_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
  Sr1 Sr 0.88069 0.76138 0.81271 1.00000
  Sr2 Sr 0.09184 0.18368 0.66909 1.00000
  Sr3 Sr 0.11931 0.23862 0.31271 1.00000
  Sr4 Sr 0.90816 0.81632 0.16909 1.00000
  U1 U 0.78519 0.57038 0.52262 1.00000
  U2 U 0.21481 0.42962 0.02262 1.00000
  Ag1 Ag 0.56518 0.13037 0.94087 1.00000
  Ag2 Ag 0.43482 0.86963 0.44087 1.00000
  S1 S 0.36326 0.72653 0.00088 1.00000
  S2 S 0.71069 0.42138 0.88721 1.00000
  S3 S 0.49765 0.99531 0.77018 1.00000
  S4 S 0.27415 0.54830 0.66083 1.00000
  S5 S 0.92873 0.85746 0.55959 1.00000
  S6 S 0.63674 0.27347 0.50088 1.00000
  S7 S 0.28931 0.57862 0.38721 1.00000
  S8 S 0.50235 0.00469 0.27018 1.00000
  S9 S 0.72585 0.45170 0.16083 1.00000
  S10 S 0.07127 0.14254 0.05959 1.00000
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