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NaBi2SbS6

Alexandria ALEX

Alex-ID: agm004959627 · 空间群: R3 (#146)

基础信息

化学式
NaBi2SbS6
Alex-ID
agm004959627
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
260.65
ų
晶胞参数 a
7.0188
Å
晶胞参数 b
7.0188
Å
晶胞参数 c
7.3320
Å
α 角
61.40
°
β 角
61.40
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
NaBi2SbS6
Na
1.00 · 10.0%
Bi
2.00 · 20.0%
Sb
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
-0.7505
eV/atom
校正后总能量
-45.4729
eV
原始总能量
-41.4921
eV

电子结构

间接带隙
0.9151
eV
直接带隙
0.9521
eV
费米能级态密度
-0.0569
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

NaS6 NaSbS2 Bi2S3 SbS2

计算时间

2022-07-27 09:55:25.670336

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: agm004959627).

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 agm004959627
data_agm004959627
_cell_length_a     7.01883
_cell_length_b     7.01878
_cell_length_c     7.33196
_cell_angle_alpha  61.39735
_cell_angle_beta   61.39741
_cell_angle_gamma  59.99241
_cell_volume       260.65311
_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 0.80664 0.80663 0.58007 1.00000
  Bi1 Bi 0.52085 0.52088 0.43741 1.00000
  Bi2 Bi 0.01245 0.01247 0.96260 1.00000
  Sb1 Sb 0.32507 0.32506 0.02480 1.00000
  S1 S 0.57900 0.19951 0.24794 1.00000
  S2 S 0.19950 0.97352 0.24795 1.00000
  S3 S 0.97355 0.57904 0.24798 1.00000
  S4 S 0.42066 0.69147 0.75546 1.00000
  S5 S 0.69150 0.13234 0.75549 1.00000
  S6 S 0.13238 0.42068 0.75550 1.00000
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