U8CrS17

Alexandria ALEX

Alex-ID: agm005262425 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U8CrS17

Alex-ID

agm005262425

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

555.17

Å³

晶胞参数 a

7.7856

晶胞参数 b

7.7856

晶胞参数 c

10.3448

α 角

80.27

β 角

80.27

γ 角

64.64

组成

元素组成（原子分数）

组成信息

化学式

U8CrS17

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

-1.8110

eV/atom

校正后总能量

-217.1825

原始总能量

-205.9037

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

43.5482

总磁矩

20.0028

μB

其他信息

原型 ID

AB8C17_0_spg12

分解产物

U8CrS17

计算时间

2023-05-10 23:37:03.608511

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: agm005262425).

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 agm005262425
data_agm005262425
_cell_length_a     7.78559
_cell_length_b     7.78559
_cell_length_c     10.34482
_cell_angle_alpha  80.26512
_cell_angle_beta   80.26512
_cell_angle_gamma  64.64067
_cell_volume       555.17363
_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 0.18094 0.69661 0.70080 1.00000
  U2 U 0.30339 0.81906 0.29920 1.00000
  U3 U 0.81906 0.30339 0.29920 1.00000
  U4 U 0.69661 0.18094 0.70080 1.00000
  U5 U 0.79591 0.79591 0.45571 1.00000
  U6 U 0.20409 0.20409 0.54429 1.00000
  U7 U 0.31884 0.31884 0.01728 1.00000
  U8 U 0.68116 0.68116 0.98272 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.17958 0.56738 0.46432 1.00000
  S2 S 0.43262 0.82042 0.53568 1.00000
  S3 S 0.82042 0.43262 0.53568 1.00000
  S4 S 0.56738 0.17958 0.46432 1.00000
  S5 S 0.05508 0.67843 0.97026 1.00000
  S6 S 0.32157 0.94492 0.02974 1.00000
  S7 S 0.94492 0.32157 0.02974 1.00000
  S8 S 0.67843 0.05508 0.97026 1.00000
  S9 S 0.78615 0.78615 0.72106 1.00000
  S10 S 0.21385 0.21385 0.27894 1.00000
  S11 S 0.94372 0.94372 0.22746 1.00000
  S12 S 0.05628 0.05628 0.77254 1.00000
  S13 S 0.70019 0.70019 0.24341 1.00000
  S14 S 0.29981 0.29981 0.75659 1.00000
  S15 S 0.47969 0.47969 0.16948 1.00000
  S16 S 0.52031 0.52031 0.83052 1.00000
  S17 S 0.00000 0.00000 0.50000 1.00000

获取直接链接