NaSbS2

Alexandria ALEX

Alex-ID: agm005665231 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

NaSbS2

Alex-ID

agm005665231

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

393.80

Å³

晶胞参数 a

5.8449

晶胞参数 b

5.8758

晶胞参数 c

11.4775

α 角

92.51

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaSbS2

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-1.0129

eV/atom

校正后总能量

-70.9913

原始总能量

-65.6837

电子结构

间接带隙

1.4345

直接带隙

1.4773

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_8237_spg13

分解产物

NaSbS2

计算时间

2023-07-12 07:22:04.001889

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: agm005665231).

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 agm005665231
data_agm005665231
_cell_length_a     5.84488
_cell_length_b     5.87580
_cell_length_c     11.47748
_cell_angle_alpha  92.50520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.79813
_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
  Na1 Na 0.25153 0.00735 0.37547 1.00000
  Na2 Na 0.74847 0.99265 0.62453 1.00000
  Na3 Na 0.25153 0.49265 0.12453 1.00000
  Na4 Na 0.74847 0.50735 0.87547 1.00000
  Sb1 Sb 0.22237 0.52573 0.62344 1.00000
  Sb2 Sb 0.77763 0.47427 0.37656 1.00000
  Sb3 Sb 0.22237 0.97427 0.87656 1.00000
  Sb4 Sb 0.77763 0.02573 0.12344 1.00000
  S1 S 0.79866 0.01068 0.87971 1.00000
  S2 S 0.20134 0.98932 0.12029 1.00000
  S3 S 0.79866 0.48932 0.62029 1.00000
  S4 S 0.20134 0.51068 0.37971 1.00000
  S5 S 0.75314 0.44817 0.13347 1.00000
  S6 S 0.24686 0.55183 0.86653 1.00000
  S7 S 0.75314 0.05183 0.36653 1.00000
  S8 S 0.24686 0.94817 0.63347 1.00000

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