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SmS9

Alexandria ALEX

Alex-ID: agm050901437 · 空间群: P1 (#1)

基础信息

化学式
SmS9
Alex-ID
agm050901437
元素数
2
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
618.36
ų
晶胞参数 a
8.9595
Å
晶胞参数 b
8.0163
Å
晶胞参数 c
9.1651
Å
α 角
87.24
°
β 角
97.80
°
γ 角
108.52
°

组成

元素组成(原子分数)
组成信息
化学式
SmS9
Sm
2.00 · 10.0%
S
18.00 · 90.0%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-1.0046
eV/atom
校正后总能量
-103.8331
eV
原始总能量
-91.8908
eV

电子结构

间接带隙
0.9139
eV
直接带隙
0.9935
eV
费米能级态密度
-0.1756
总磁矩
0.0000
μB

其他信息

原型 ID

AB9_133_spg1

分解产物

SmS13 SmS2

计算时间

2024-12-10 10:56:31

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: agm050901437).

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 agm050901437
data_agm050901437
_cell_length_a     8.95945
_cell_length_b     8.01630
_cell_length_c     9.16514
_cell_angle_alpha  87.23737
_cell_angle_beta   97.80065
_cell_angle_gamma  108.52497
_cell_volume       618.36382
_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 0.07480 0.97560 0.99425 1.00000
  Sm2 Sm 0.06385 0.45868 0.98974 1.00000
  S1 S 0.25850 0.38363 0.30527 1.00000
  S2 S 0.11981 0.32015 0.73705 1.00000
  S3 S 0.29806 0.83836 0.71511 1.00000
  S4 S 0.69449 0.20506 0.23384 1.00000
  S5 S 0.83038 0.65546 0.21843 1.00000
  S6 S 0.67227 0.58213 0.76259 1.00000
  S7 S 0.04398 0.20067 0.22577 1.00000
  S8 S 0.76429 0.84099 0.10529 1.00000
  S9 S 0.59353 0.72460 0.59994 1.00000
  S10 S 0.53081 0.93170 0.68341 1.00000
  S11 S 0.29024 0.79303 0.94218 1.00000
  S12 S 0.90457 0.16482 0.80359 1.00000
  S13 S 0.07336 0.71102 0.22526 1.00000
  S14 S 0.73090 0.39333 0.07485 1.00000
  S15 S 0.45223 0.10284 0.25266 1.00000
  S16 S 0.39364 0.23795 0.41044 1.00000
  S17 S 0.28820 0.29878 0.91336 1.00000
  S18 S 0.92208 0.68118 0.80698 1.00000
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