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BaBi2(BrO)2

Alexandria ALEX

Alex-ID: agm005485883 · 空间群: I4mm (#107)

基础信息

化学式
BaBi2(BrO)2
Alex-ID
agm005485883
元素数
4
位点数
7
空间群
I4mm (#107)
晶系
tetragonal
体积
187.92
ų
晶胞参数 a
11.2461
Å
晶胞参数 b
11.2461
Å
晶胞参数 c
11.2461
Å
α 角
158.68
°
β 角
158.68
°
γ 角
30.33
°

组成

元素组成(原子分数)
组成信息
化学式
BaBi2(BrO)2
Ba
1.00 · 14.3%
Bi
2.00 · 28.6%
Br
2.00 · 28.6%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.4675
eV/atom
形成能
-1.2948
eV/atom
校正后总能量
-32.0106
eV
原始总能量
-30.6060
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0228
eV
费米能级态密度
4.3047
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_441_spg107

分解产物

BaBr2 BiBrO BaBiBrO2 Bi

计算时间

2023-03-19 15:14:03.409768

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: agm005485883).

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 agm005485883
data_agm005485883
_cell_length_a     11.24606
_cell_length_b     11.24606
_cell_length_c     11.24606
_cell_angle_alpha  158.67881
_cell_angle_beta   158.67881
_cell_angle_gamma  30.33200
_cell_volume       187.91690
_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 0.65400 0.65400 0.00000 1.00000
  Bi1 Bi 0.39478 0.39478 0.00000 1.00000
  Bi2 Bi 0.00405 0.00405 0.00000 1.00000
  Br1 Br 0.20542 0.20542 0.00000 1.00000
  Br2 Br 0.81313 0.81313 0.00000 1.00000
  O1 O 0.94576 0.44576 0.50000 1.00000
  O2 O 0.44576 0.94576 0.50000 1.00000
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