U(S4F3)2

Alexandria ALEX

Alex-ID: agm072908396 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

U(S4F3)2

Alex-ID

agm072908396

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

492.57

Å³

晶胞参数 a

7.6777

晶胞参数 b

8.0610

晶胞参数 c

10.4966

α 角

64.44

β 角

61.47

γ 角

64.10

组成

元素组成（原子分数）

组成信息

化学式

U(S4F3)2

1.00 · 6.7%

8.00 · 53.3%

6.00 · 40.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0893

eV/atom

校正后总能量

-84.1703

原始总能量

-78.8626

电子结构

间接带隙

0.0463

直接带隙

0.0468

费米能级态密度

7.2132

总磁矩

0.3051

μB

其他信息

原型 ID

AB6C8_363_spg146

分解产物

U(S4F3)2

计算时间

2024-12-10 00:39:21.675069

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: agm072908396).

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 agm072908396
data_agm072908396
_cell_length_a     7.67775
_cell_length_b     8.06099
_cell_length_c     10.49662
_cell_angle_alpha  64.43539
_cell_angle_beta   61.46983
_cell_angle_gamma  64.09636
_cell_volume       492.56758
_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 0.97310 0.98909 0.99929 1.00000
  S1 S 0.20077 0.10869 0.36800 1.00000
  S2 S 0.81556 0.70383 0.64881 1.00000
  S3 S 0.94248 0.31233 0.45594 1.00000
  S4 S 0.53168 0.16736 0.56853 1.00000
  S5 S 0.21488 0.85606 0.54173 1.00000
  S6 S 0.12318 0.67216 0.51388 1.00000
  S7 S 0.65211 0.91235 0.51283 1.00000
  S8 S 0.70555 0.34376 0.39658 1.00000
  F1 F 0.98558 0.22848 0.81722 1.00000
  F2 F 0.25801 0.84325 0.87686 1.00000
  F3 F 0.83372 0.90223 0.92533 1.00000
  F4 F 0.96205 0.74928 0.18031 1.00000
  F5 F 0.68896 0.13569 0.12104 1.00000
  F6 F 0.11238 0.07543 0.07366 1.00000

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