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U(SnS2)2

Alexandria ALEX

Alex-ID: agm003453099 · 空间群: Cmcm (#63)

基础信息

化学式
U(SnS2)2
Alex-ID
agm003453099
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
350.45
ų
晶胞参数 a
3.7975
Å
晶胞参数 b
7.2787
Å
晶胞参数 c
13.1334
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.12
°

组成

元素组成(原子分数)
组成信息
化学式
U(SnS2)2
U
2.00 · 14.3%
Sn
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1032
eV/atom
形成能
-1.1335
eV/atom
校正后总能量
-87.4767
eV
原始总能量
-82.1690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0412
eV
费米能级态密度
8.3059
总磁矩
4.0047
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

SnS US2

计算时间

2022-02-20 00:36:31.944333

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: agm003453099).

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 agm003453099
data_agm003453099
_cell_length_a     3.79754
_cell_length_b     7.27866
_cell_length_c     13.13340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.12155
_cell_volume       350.45050
_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 0.61851 0.23701 0.75000 1.00000
  U2 U 0.38149 0.76299 0.25000 1.00000
  Sn1 Sn 0.12778 0.25557 0.43372 1.00000
  Sn2 Sn 0.87222 0.74443 0.93372 1.00000
  Sn3 Sn 0.12778 0.25557 0.06628 1.00000
  Sn4 Sn 0.87222 0.74443 0.56628 1.00000
  S1 S 0.79290 0.58579 0.12713 1.00000
  S2 S 0.79290 0.58579 0.37287 1.00000
  S3 S 0.20710 0.41421 0.87287 1.00000
  S4 S 0.20710 0.41421 0.62713 1.00000
  S5 S 0.98357 0.96714 0.75000 1.00000
  S6 S 0.01643 0.03286 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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