导航

HEAS Data Platform · 材料科学计算数据库

Ba2In5Bi3

Alexandria ALEX

Alex-ID: agm003346830 · 空间群: Ibam (#72)

基础信息

化学式
Ba2In5Bi3
Alex-ID
agm003346830
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
702.28
ų
晶胞参数 a
7.1921
Å
晶胞参数 b
10.5196
Å
晶胞参数 c
10.5196
Å
α 角
81.17
°
β 角
70.01
°
γ 角
70.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2In5Bi3
Ba
4.00 · 20.0%
In
10.00 · 50.0%
Bi
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
-0.3308
eV/atom
校正后总能量
-65.2901
eV
原始总能量
-65.2901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0641
eV
费米能级态密度
8.6393
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_91_spg72

分解产物

Ba5(In2Bi3)2 Ba3Bi5 In

计算时间

2022-01-30 19:50:33.540899

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: agm003346830).

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 agm003346830
data_agm003346830
_cell_length_a     7.19212
_cell_length_b     10.51958
_cell_length_c     10.51958
_cell_angle_alpha  81.16578
_cell_angle_beta   70.01071
_cell_angle_gamma  70.01071
_cell_volume       702.27701
_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 0.12414 0.65167 0.10006 1.00000
  Ba2 Ba 0.62414 0.10006 0.65167 1.00000
  Ba3 Ba 0.87586 0.34833 0.89994 1.00000
  Ba4 Ba 0.37586 0.89994 0.34833 1.00000
  In1 In 0.34782 0.25806 0.04629 1.00000
  In2 In 0.84782 0.04629 0.25806 1.00000
  In3 In 0.65218 0.74194 0.95371 1.00000
  In4 In 0.15218 0.95371 0.74194 1.00000
  In5 In 0.53784 0.71216 0.71216 1.00000
  In6 In 0.46216 0.28784 0.28784 1.00000
  In7 In 0.75000 0.50000 0.50000 1.00000
  In8 In 0.25000 0.50000 0.50000 1.00000
  In9 In 0.96216 0.28784 0.28784 1.00000
  In10 In 0.03784 0.71216 0.71216 1.00000
  Bi1 Bi 0.38295 0.43831 0.79578 1.00000
  Bi2 Bi 0.88295 0.79578 0.43831 1.00000
  Bi3 Bi 0.61705 0.56169 0.20422 1.00000
  Bi4 Bi 0.11705 0.20422 0.56169 1.00000
  Bi5 Bi 0.25000 0.00000 0.00000 1.00000
  Bi6 Bi 0.75000 0.00000 0.00000 1.00000
获取直接链接