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Ba2Bi3O7

Alexandria ALEX

Alex-ID: agm005248301 · 空间群: Pmm2 (#25)

基础信息

化学式
Ba2Bi3O7
Alex-ID
agm005248301
元素数
3
位点数
12
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
241.51
ų
晶胞参数 a
4.3761
Å
晶胞参数 b
4.4293
Å
晶胞参数 c
12.4597
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Bi3O7
Ba
2.00 · 16.7%
Bi
3.00 · 25.0%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1657
eV/atom
形成能
-1.9681
eV/atom
校正后总能量
-73.8133
eV
原始总能量
-68.8973
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7425
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_149_spg25

分解产物

BaBiO3 Ba2Bi2O5 Bi2O3

计算时间

2023-05-05 07:54:15.717156

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: agm005248301).

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 agm005248301
data_agm005248301
_cell_length_a     4.37609
_cell_length_b     4.42927
_cell_length_c     12.45972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.50585
_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 0.00000 0.53007 0.21065 1.00000
  Ba2 Ba 0.00000 0.53007 0.78935 1.00000
  Bi1 Bi 0.50000 0.03312 0.36203 1.00000
  Bi2 Bi 0.50000 0.03312 0.63797 1.00000
  Bi3 Bi 0.50000 0.95214 0.00000 1.00000
  O1 O 0.00000 0.75540 0.00000 1.00000
  O2 O 0.50000 0.53446 0.33611 1.00000
  O3 O 0.50000 0.53446 0.66389 1.00000
  O4 O 0.00000 0.02744 0.33891 1.00000
  O5 O 0.00000 0.02744 0.66109 1.00000
  O6 O 0.50000 0.04355 0.17773 1.00000
  O7 O 0.50000 0.04355 0.82227 1.00000
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