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Ba2BiS6

Alexandria ALEX

Alex-ID: agm097773992 · 空间群: P1 (#1)

基础信息

化学式
Ba2BiS6
Alex-ID
agm097773992
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
268.18
ų
晶胞参数 a
5.2721
Å
晶胞参数 b
5.4606
Å
晶胞参数 c
9.3998
Å
α 角
84.37
°
β 角
84.77
°
γ 角
89.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2BiS6
Ba
2.00 · 22.2%
Bi
1.00 · 11.1%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1131
eV/atom
形成能
-1.3862
eV/atom
校正后总能量
-44.9674
eV
原始总能量
-40.9866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0460
eV
费米能级态密度
3.5637
总磁矩
0.5769
μB

其他信息

原型 ID

AB2C6_4347_spg65

分解产物

BaS2 BaS3 Ba(BiS2)2

计算时间

2025-04-07 06:58:26

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: agm097773992).

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 agm097773992
data_agm097773992
_cell_length_a     5.27206
_cell_length_b     5.46064
_cell_length_c     9.39985
_cell_angle_alpha  84.36977
_cell_angle_beta   84.77080
_cell_angle_gamma  89.42236
_cell_volume       268.18405
_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
  Ba1 Ba 0.91604 0.04036 0.97165 1.00000
  Ba2 Ba 0.00414 0.99501 0.47439 1.00000
  Bi1 Bi 0.51934 0.51063 0.22935 1.00000
  S1 S 0.59305 0.54938 0.95994 1.00000
  S2 S 0.41240 0.38220 0.64237 1.00000
  S3 S 0.01186 0.52662 0.28751 1.00000
  S4 S 0.03814 0.45805 0.69247 1.00000
  S5 S 0.53665 0.01486 0.27131 1.00000
  S6 S 0.46838 0.02289 0.72100 1.00000
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