Sm3Sb2S

Alexandria ALEX

Alex-ID: agm005648749 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Sm3Sb2S

Alex-ID

agm005648749

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

687.66

Å³

晶胞参数 a

7.5031

晶胞参数 b

7.5031

晶胞参数 c

13.6648

α 角

100.53

β 角

100.53

γ 角

109.54

组成

元素组成（原子分数）

组成信息

化学式

Sm3Sb2S

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-1.5356

eV/atom

校正后总能量

-143.0249

原始总能量

-140.3711

电子结构

间接带隙

0.0000

直接带隙

0.0245

费米能级态密度

5.6573

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

SmSb SmS

计算时间

2023-08-25 04:44:17.772329

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: agm005648749).

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 agm005648749
data_agm005648749
_cell_length_a     7.50313
_cell_length_b     7.50313
_cell_length_c     13.66475
_cell_angle_alpha  100.52853
_cell_angle_beta   100.52853
_cell_angle_gamma  109.53845
_cell_volume       687.65507
_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 0.16521 0.67712 0.82720 1.00000
  Sm2 Sm 0.66199 0.15008 0.82720 1.00000
  Sm3 Sm 0.08479 0.07288 0.67280 1.00000
  Sm4 Sm 0.58801 0.59992 0.67280 1.00000
  Sm5 Sm 0.01804 0.51804 0.50000 1.00000
  Sm6 Sm 0.48196 0.98196 0.50000 1.00000
  Sm7 Sm 0.40008 0.41199 0.32720 1.00000
  Sm8 Sm 0.92712 0.91521 0.32720 1.00000
  Sm9 Sm 0.84992 0.33801 0.17280 1.00000
  Sm10 Sm 0.32288 0.83479 0.17280 1.00000
  Sm11 Sm 0.23196 0.23196 0.00000 1.00000
  Sm12 Sm 0.76804 0.76804 0.00000 1.00000
  Sb1 Sb 0.99815 0.49815 0.99630 1.00000
  Sb2 Sb 0.41905 0.41905 0.83810 1.00000
  Sb3 Sb 0.83095 0.33095 0.66190 1.00000
  Sb4 Sb 0.25185 0.25185 0.50370 1.00000
  Sb5 Sb 0.74815 0.74815 0.49630 1.00000
  Sb6 Sb 0.66905 0.16905 0.33810 1.00000
  Sb7 Sb 0.58095 0.58095 0.16190 1.00000
  Sb8 Sb 0.50185 0.00185 0.00370 1.00000
  S1 S 0.91655 0.91655 0.83310 1.00000
  S2 S 0.33345 0.83345 0.66690 1.00000
  S3 S 0.16655 0.66655 0.33310 1.00000
  S4 S 0.08345 0.08345 0.16690 1.00000

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