U8TiS17

Alexandria ALEX

Alex-ID: agm005267467 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U8TiS17

Alex-ID

agm005267467

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

559.77

Å³

晶胞参数 a

7.7977

晶胞参数 b

7.7977

晶胞参数 c

10.3438

α 角

80.82

β 角

80.82

γ 角

65.01

组成

元素组成（原子分数）

组成信息

化学式

U8TiS17

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

-1.8733

eV/atom

校正后总能量

-217.0733

原始总能量

-205.7945

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

45.2781

总磁矩

18.0313

μB

其他信息

原型 ID

AB8C17_0_spg12

分解产物

U8TiS17

计算时间

2023-05-10 23:32:06.703757

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: agm005267467).

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 agm005267467
data_agm005267467
_cell_length_a     7.79769
_cell_length_b     7.79769
_cell_length_c     10.34375
_cell_angle_alpha  80.81897
_cell_angle_beta   80.81897
_cell_angle_gamma  65.01064
_cell_volume       559.76882
_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 0.18326 0.69886 0.70126 1.00000
  U2 U 0.69886 0.18326 0.70126 1.00000
  U3 U 0.81674 0.30114 0.29874 1.00000
  U4 U 0.30114 0.81674 0.29874 1.00000
  U5 U 0.79549 0.79549 0.45852 1.00000
  U6 U 0.20451 0.20451 0.54148 1.00000
  U7 U 0.31482 0.31482 0.01664 1.00000
  U8 U 0.68518 0.68518 0.98336 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  S1 S 0.17882 0.56772 0.46469 1.00000
  S2 S 0.56772 0.17882 0.46469 1.00000
  S3 S 0.82118 0.43228 0.53531 1.00000
  S4 S 0.43228 0.82118 0.53531 1.00000
  S5 S 0.06235 0.67476 0.97070 1.00000
  S6 S 0.67476 0.06235 0.97070 1.00000
  S7 S 0.93765 0.32524 0.02930 1.00000
  S8 S 0.32524 0.93765 0.02930 1.00000
  S9 S 0.78873 0.78873 0.72319 1.00000
  S10 S 0.21127 0.21127 0.27681 1.00000
  S11 S 0.93845 0.93845 0.23016 1.00000
  S12 S 0.06155 0.06155 0.76984 1.00000
  S13 S 0.69760 0.69760 0.24599 1.00000
  S14 S 0.30240 0.30240 0.75401 1.00000
  S15 S 0.47867 0.47867 0.16864 1.00000
  S16 S 0.52133 0.52133 0.83136 1.00000
  S17 S 0.00000 0.00000 0.50000 1.00000

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