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Ba6Bi2SbBr3

Alexandria ALEX

Alex-ID: agm048485040 · 空间群: C2/m (#12)

基础信息

化学式
Ba6Bi2SbBr3
Alex-ID
agm048485040
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
533.37
ų
晶胞参数 a
8.7807
Å
晶胞参数 b
8.7807
Å
晶胞参数 c
8.5050
Å
α 角
80.14
°
β 角
99.86
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6Bi2SbBr3
Ba
6.00 · 50.0%
Bi
2.00 · 16.7%
Sb
1.00 · 8.3%
Br
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-1.4525
eV/atom
校正后总能量
-45.8700
eV
原始总能量
-45.8700
eV

电子结构

间接带隙
0.9855
eV
直接带隙
1.0693
eV
费米能级态密度
-0.0532
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Ba2SbBr Ba2BiBr

计算时间

2024-12-08 04:09:11

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: agm048485040).

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 agm048485040
data_agm048485040
_cell_length_a     8.78072
_cell_length_b     8.78072
_cell_length_c     8.50503
_cell_angle_alpha  80.13840
_cell_angle_beta   99.86160
_cell_angle_gamma  59.97364
_cell_volume       533.36762
_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 0.40697 0.92250 0.73335 1.00000
  Ba2 Ba 0.25239 0.74761 0.26748 1.00000
  Ba3 Ba 0.59303 0.07750 0.26665 1.00000
  Ba4 Ba 0.07750 0.59303 0.73335 1.00000
  Ba5 Ba 0.74761 0.25239 0.73252 1.00000
  Ba6 Ba 0.92250 0.40697 0.26665 1.00000
  Bi1 Bi 0.33315 0.33315 0.50000 1.00000
  Bi2 Bi 0.66685 0.66685 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.16578 0.16578 0.00000 1.00000
  Br2 Br 0.83422 0.83422 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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