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NaSBr

Alexandria ALEX

Alex-ID: agm005667392 · 空间群: C2/m (#12)

基础信息

化学式
NaSBr
Alex-ID
agm005667392
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
221.95
ų
晶胞参数 a
4.1678
Å
晶胞参数 b
4.1678
Å
晶胞参数 c
12.7921
Å
α 角
88.06
°
β 角
88.06
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
NaSBr
Na
2.00 · 33.3%
S
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1634
eV/atom
形成能
-1.0433
eV/atom
校正后总能量
-20.4983
eV
原始总能量
-19.1714
eV

电子结构

间接带隙
0.9939
eV
直接带隙
0.9949
eV
费米能级态密度
-0.0516
总磁矩
2.0000
μB

其他信息

原型 ID

ABC_9973_spg12

分解产物

NaS9 S8Br NaBr

计算时间

2023-06-17 21:29:58.327433

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: agm005667392).

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 agm005667392
data_agm005667392
_cell_length_a     4.16775
_cell_length_b     4.16775
_cell_length_c     12.79211
_cell_angle_alpha  88.06146
_cell_angle_beta   88.06146
_cell_angle_gamma  90.01258
_cell_volume       221.94680
_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 0.76121 0.76121 0.89269 1.00000
  Na2 Na 0.23879 0.23879 0.10731 1.00000
  S1 S 0.91623 0.91623 0.56525 1.00000
  S2 S 0.08377 0.08377 0.43475 1.00000
  Br1 Br 0.26305 0.26305 0.87427 1.00000
  Br2 Br 0.73695 0.73695 0.12573 1.00000
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