SbS13

Alexandria ALEX

Alex-ID: agm079082533 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SbS13

Alex-ID

agm079082533

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

988.14

Å³

晶胞参数 a

6.0292

晶胞参数 b

11.2029

晶胞参数 c

14.8479

α 角

90.55

β 角

89.73

γ 角

80.18

组成

元素组成（原子分数）

组成信息

化学式

SbS13

2.00 · 7.1%

26.00 · 92.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5522

eV/atom

校正后总能量

-131.0188

原始总能量

-113.7688

电子结构

间接带隙

0.6238

直接带隙

0.6383

费米能级态密度

-0.5919

总磁矩

1.9781

μB

其他信息

原型 ID

AB13_31_spg1

分解产物

SbS13

计算时间

2025-01-13 01:49:57

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: agm079082533).

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 agm079082533
data_agm079082533
_cell_length_a     6.02921
_cell_length_b     11.20290
_cell_length_c     14.84792
_cell_angle_alpha  90.54724
_cell_angle_beta   89.72526
_cell_angle_gamma  80.18184
_cell_volume       988.14193
_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
  Sb1 Sb 0.65017 0.77333 0.37232 1.00000
  Sb2 Sb 0.15562 0.26885 0.12756 1.00000
  S1 S 0.44626 0.74982 0.15421 1.00000
  S2 S 0.59079 0.37345 0.71185 1.00000
  S3 S 0.61215 0.29910 0.34751 1.00000
  S4 S 0.38475 0.82969 0.84543 1.00000
  S5 S 0.88834 0.32467 0.65472 1.00000
  S6 S 0.11266 0.79485 0.15205 1.00000
  S7 S 0.08976 0.87630 0.78753 1.00000
  S8 S 0.94558 0.25240 0.34570 1.00000
  S9 S 0.54251 0.62784 0.25792 1.00000
  S10 S 0.42401 0.20874 0.70898 1.00000
  S11 S 0.50764 0.15568 0.43817 1.00000
  S12 S 0.62792 0.75816 0.73455 1.00000
  S13 S 0.12718 0.25859 0.76635 1.00000
  S14 S 0.01452 0.64796 0.06127 1.00000
  S15 S 0.92290 0.71182 0.79233 1.00000
  S16 S 0.04394 0.12700 0.24218 1.00000
  S17 S 0.61458 0.06120 0.04583 1.00000
  S18 S 0.27319 0.10085 0.01837 1.00000
  S19 S 0.10665 0.56808 0.45428 1.00000
  S20 S 0.76434 0.60852 0.48160 1.00000
  S21 S 0.28012 0.83517 0.45266 1.00000
  S22 S 0.77855 0.05170 0.47376 1.00000
  S23 S 0.78819 0.32826 0.04726 1.00000
  S24 S 0.28832 0.54456 0.02559 1.00000
  S25 S 0.76500 0.17707 0.96974 1.00000
  S26 S 0.25436 0.68631 0.53029 1.00000

获取直接链接