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Sm3S13

Alexandria ALEX

Alex-ID: agm007809353 · 空间群: P1 (#1)

基础信息

化学式
Sm3S13
Alex-ID
agm007809353
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
386.92
ų
晶胞参数 a
5.5812
Å
晶胞参数 b
6.2415
Å
晶胞参数 c
11.2367
Å
α 角
91.64
°
β 角
88.11
°
γ 角
81.72
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3S13
Sm
3.00 · 18.8%
S
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.1028
eV/atom
形成能
-1.3479
eV/atom
校正后总能量
-89.3939
eV
原始总能量
-80.7689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6431
总磁矩
0.0000
μB

其他信息

原型 ID

A3B13_17_spg38

分解产物

SmS13 SmS2

计算时间

2024-12-06 08:09:29

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: agm007809353).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007809353
data_agm007809353
_cell_length_a     5.58118
_cell_length_b     6.24152
_cell_length_c     11.23672
_cell_angle_alpha  91.64498
_cell_angle_beta   88.11440
_cell_angle_gamma  81.71923
_cell_volume       386.91962
_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
  Sm1 Sm 0.01894 0.99692 0.68682 1.00000
  Sm2 Sm 0.68595 0.71311 0.00447 1.00000
  Sm3 Sm 0.04680 0.96750 0.31289 1.00000
  S1 S 0.52206 0.93973 0.77537 1.00000
  S2 S 0.59418 0.60010 0.76262 1.00000
  S3 S 0.96466 0.55789 0.78790 1.00000
  S4 S 0.68804 0.24922 0.99095 1.00000
  S5 S 0.12866 0.86655 0.04438 1.00000
  S6 S 0.04818 0.14652 0.94211 1.00000
  S7 S 0.56291 0.92783 0.24324 1.00000
  S8 S 0.61046 0.58695 0.24009 1.00000
  S9 S 0.98197 0.50787 0.20963 1.00000
  S10 S 0.86039 0.75086 0.50081 1.00000
  S11 S 0.84566 0.26451 0.49955 1.00000
  S12 S 0.22703 0.70503 0.50038 1.00000
  S13 S 0.21411 0.21942 0.49880 1.00000
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