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BaSnBr4

Alexandria ALEX

Alex-ID: agm005754790 · 空间群: C2/c (#15)

基础信息

化学式
BaSnBr4
Alex-ID
agm005754790
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
434.82
ų
晶胞参数 a
7.5609
Å
晶胞参数 b
7.5687
Å
晶胞参数 c
9.1879
Å
α 角
67.47
°
β 角
65.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaSnBr4
Ba
2.00 · 16.7%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0510
eV/atom
形成能
-1.4390
eV/atom
校正后总能量
-42.5027
eV
原始总能量
-42.5027
eV

电子结构

间接带隙
2.3367
eV
直接带隙
2.5856
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

SnBr2 BaBr2

计算时间

2023-07-27 08:11:03.683733

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: agm005754790).

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 agm005754790
data_agm005754790
_cell_length_a     7.56091
_cell_length_b     7.56875
_cell_length_c     9.18792
_cell_angle_alpha  67.47221
_cell_angle_beta   65.70333
_cell_angle_gamma  90.00113
_cell_volume       434.82338
_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 0.24801 0.74999 0.00000 1.00000
  Ba2 Ba 0.75199 0.25001 1.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.35632 0.89646 0.25705 1.00000
  Br2 Br 0.61340 0.60355 0.74294 1.00000
  Br3 Br 0.64368 0.10354 0.74295 1.00000
  Br4 Br 0.38660 0.39645 0.25706 1.00000
  Br5 Br 0.84938 0.85845 0.26674 1.00000
  Br6 Br 0.11616 0.64156 0.73323 1.00000
  Br7 Br 0.15062 0.14155 0.73326 1.00000
  Br8 Br 0.88384 0.35844 0.26677 1.00000
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