Sm3ZnS2

Alexandria ALEX

Alex-ID: agm032004990 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Sm3ZnS2

Alex-ID

agm032004990

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

575.92

Å³

晶胞参数 a

13.4280

晶胞参数 b

12.7970

晶胞参数 c

7.0937

α 角

79.28

β 角

69.45

γ 角

31.27

组成

元素组成（原子分数）

组成信息

化学式

Sm3ZnS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-1.6270

eV/atom

校正后总能量

-133.8635

原始总能量

-128.5558

电子结构

间接带隙

0.0000

直接带隙

0.0153

费米能级态密度

15.3695

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Sm5ZnS4 SmZn

计算时间

2025-04-14 08:59:57

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: agm032004990).

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

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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 agm032004990
data_agm032004990
_cell_length_a     13.42802
_cell_length_b     12.79700
_cell_length_c     7.09366
_cell_angle_alpha  79.27982
_cell_angle_beta   69.45140
_cell_angle_gamma  31.26878
_cell_volume       575.92292
_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 0.66995 0.16870 0.81798 1.00000
  Sm2 Sm 0.16870 0.66995 0.34337 1.00000
  Sm3 Sm 0.58005 0.08130 0.43202 1.00000
  Sm4 Sm 0.08130 0.58005 0.90663 1.00000
  Sm5 Sm 0.51167 0.98833 0.98833 1.00000
  Sm6 Sm 0.98833 0.51167 0.51167 1.00000
  Sm7 Sm 0.90663 0.43202 0.08130 1.00000
  Sm8 Sm 0.43202 0.90663 0.58005 1.00000
  Sm9 Sm 0.34337 0.81798 0.16870 1.00000
  Sm10 Sm 0.81798 0.34337 0.66995 1.00000
  Sm11 Sm 0.73833 0.26167 0.26167 1.00000
  Sm12 Sm 0.26167 0.73833 0.73833 1.00000
  Zn1 Zn 0.91626 0.91626 0.08374 1.00000
  Zn2 Zn 0.33374 0.33374 0.16626 1.00000
  Zn3 Zn 0.16626 0.16626 0.33374 1.00000
  Zn4 Zn 0.08374 0.08374 0.91626 1.00000
  S1 S 0.00065 0.00065 0.49935 1.00000
  S2 S 0.41653 0.41653 0.58347 1.00000
  S3 S 0.83347 0.83347 0.66653 1.00000
  S4 S 0.24935 0.24935 0.75065 1.00000
  S5 S 0.75065 0.75065 0.24935 1.00000
  S6 S 0.66653 0.66653 0.83347 1.00000
  S7 S 0.58347 0.58347 0.41653 1.00000
  S8 S 0.49935 0.49935 0.00065 1.00000

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