Sm4NiS7

Alexandria ALEX

Alex-ID: agm005284941 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式

Sm4NiS7

Alex-ID

agm005284941

元素数

位点数

空间群

P6_3 (#173)

晶系

hexagonal

体积

552.32

Å³

晶胞参数 a

9.6917

晶胞参数 b

9.6917

晶胞参数 c

6.7897

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sm4NiS7

8.00 · 33.3%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.1590

eV/atom

形成能

-2.0177

eV/atom

校正后总能量

-155.5651

原始总能量

-146.2767

电子结构

间接带隙

0.5292

直接带隙

0.5533

费米能级态密度

-0.4803

总磁矩

4.0020

μB

其他信息

原型 ID

AB4C7_53_spg173

分解产物

NiS Sm2S3

计算时间

2023-05-10 06:04:53.137946

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: agm005284941).

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 agm005284941
data_agm005284941
_cell_length_a     9.69174
_cell_length_b     9.69174
_cell_length_c     6.78974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       552.31638
_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 0.33333 0.66667 0.83714 1.00000
  Sm2 Sm 0.66667 0.33333 0.33714 1.00000
  Sm3 Sm 0.78789 0.62611 0.79031 1.00000
  Sm4 Sm 0.83822 0.21211 0.79031 1.00000
  Sm5 Sm 0.21211 0.37389 0.29031 1.00000
  Sm6 Sm 0.37389 0.16178 0.79031 1.00000
  Sm7 Sm 0.16178 0.78789 0.29031 1.00000
  Sm8 Sm 0.62611 0.83822 0.29031 1.00000
  Ni1 Ni 0.00000 0.00000 0.95438 1.00000
  Ni2 Ni 0.00000 0.00000 0.45438 1.00000
  S1 S 0.92995 0.48527 0.54854 1.00000
  S2 S 0.55532 0.07005 0.54854 1.00000
  S3 S 0.07005 0.51473 0.04854 1.00000
  S4 S 0.51473 0.44468 0.54854 1.00000
  S5 S 0.44468 0.92995 0.04854 1.00000
  S6 S 0.48527 0.55532 0.04854 1.00000
  S7 S 0.33333 0.66667 0.45169 1.00000
  S8 S 0.66667 0.33333 0.95169 1.00000
  S9 S 0.77539 0.89908 0.68142 1.00000
  S10 S 0.12370 0.22461 0.68142 1.00000
  S11 S 0.22461 0.10092 0.18142 1.00000
  S12 S 0.10092 0.87630 0.68142 1.00000
  S13 S 0.87630 0.77539 0.18142 1.00000
  S14 S 0.89908 0.12370 0.18142 1.00000

获取直接链接