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UHS7

Alexandria ALEX

Alex-ID: agm007125552 · 空间群: P2_1 (#4)

基础信息

化学式
UHS7
Alex-ID
agm007125552
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
516.40
ų
晶胞参数 a
19.9435
Å
晶胞参数 b
3.9586
Å
晶胞参数 c
6.5469
Å
α 角
87.57
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
UHS7
U
2.00 · 11.1%
H
2.00 · 11.1%
S
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.1241
eV/atom
形成能
-0.8856
eV/atom
校正后总能量
-102.7811
eV
原始总能量
-93.4926
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.2274
总磁矩
0.4353
μB

其他信息

原型 ID

ABC7_199_spg4

分解产物

US9 H2S5 US3

计算时间

2024-05-10 06:32:45.664104

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: agm007125552).

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 agm007125552
data_agm007125552
_cell_length_a     19.94351
_cell_length_b     3.95857
_cell_length_c     6.54685
_cell_angle_alpha  87.57357
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.39638
_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 0.44703 0.23153 0.92356 1.00000
  U2 U 0.94703 0.76847 0.07644 1.00000
  H1 H 0.12287 0.72999 0.49762 1.00000
  H2 H 0.62287 0.27001 0.50238 1.00000
  S1 S 0.19455 0.27443 0.70349 1.00000
  S2 S 0.44381 0.04617 0.36414 1.00000
  S3 S 0.69455 0.72557 0.29651 1.00000
  S4 S 0.94381 0.95383 0.63586 1.00000
  S5 S 0.87027 0.65183 0.76027 1.00000
  S6 S 0.02697 0.29682 0.01581 1.00000
  S7 S 0.19139 0.67946 0.51680 1.00000
  S8 S 0.37368 0.74474 0.81055 1.00000
  S9 S 0.50551 0.32812 0.55106 1.00000
  S10 S 0.37027 0.34817 0.23973 1.00000
  S11 S 0.52697 0.70318 0.98419 1.00000
  S12 S 0.69139 0.32054 0.48320 1.00000
  S13 S 0.87368 0.25526 0.18945 1.00000
  S14 S 0.00551 0.67188 0.44894 1.00000
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