U8NiS17

Alexandria ALEX

Alex-ID: agm005281619 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U8NiS17

Alex-ID

agm005281619

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

546.97

Å³

晶胞参数 a

7.7751

晶胞参数 b

7.7751

晶胞参数 c

10.2705

α 角

79.95

β 角

79.95

γ 角

64.20

组成

元素组成（原子分数）

组成信息

化学式

U8NiS17

8.00 · 30.8%

1.00 · 3.8%

17.00 · 65.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7728

eV/atom

校正后总能量

-212.3482

原始总能量

-201.0694

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

41.6694

总磁矩

14.5768

μB

其他信息

原型 ID

AB8C17_0_spg12

分解产物

U8NiS17

计算时间

2023-05-10 23:39:20.918484

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: agm005281619).

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 agm005281619
data_agm005281619
_cell_length_a     7.77514
_cell_length_b     7.77514
_cell_length_c     10.27054
_cell_angle_alpha  79.94589
_cell_angle_beta   79.94589
_cell_angle_gamma  64.19527
_cell_volume       546.97138
_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 0.81943 0.30296 0.29680 1.00000
  U2 U 0.30296 0.81943 0.29680 1.00000
  U3 U 0.18057 0.69704 0.70320 1.00000
  U4 U 0.69704 0.18057 0.70320 1.00000
  U5 U 0.20221 0.20221 0.54716 1.00000
  U6 U 0.79779 0.79779 0.45284 1.00000
  U7 U 0.68350 0.68350 0.98265 1.00000
  U8 U 0.31650 0.31650 0.01735 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.81966 0.43347 0.53534 1.00000
  S2 S 0.43347 0.81966 0.53534 1.00000
  S3 S 0.18034 0.56653 0.46466 1.00000
  S4 S 0.56653 0.18034 0.46466 1.00000
  S5 S 0.94504 0.32376 0.02969 1.00000
  S6 S 0.32376 0.94504 0.02969 1.00000
  S7 S 0.05496 0.67624 0.97031 1.00000
  S8 S 0.67624 0.05496 0.97031 1.00000
  S9 S 0.21437 0.21437 0.27993 1.00000
  S10 S 0.78563 0.78563 0.72007 1.00000
  S11 S 0.05368 0.05368 0.77707 1.00000
  S12 S 0.94632 0.94632 0.22293 1.00000
  S13 S 0.29875 0.29875 0.75751 1.00000
  S14 S 0.70125 0.70125 0.24249 1.00000
  S15 S 0.52010 0.52010 0.83025 1.00000
  S16 S 0.47990 0.47990 0.16975 1.00000
  S17 S 0.00000 0.00000 0.50000 1.00000

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