Ba5(AlBi3)2

Alexandria ALEX

Alex-ID: agm005659715 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ba5(AlBi3)2

Alex-ID

agm005659715

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,053.63

Å³

晶胞参数 a

4.8726

晶胞参数 b

13.8164

晶胞参数 c

15.6507

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

Ba5(AlBi3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0391

eV/atom

形成能

-0.6693

eV/atom

校正后总能量

-98.1832

原始总能量

-98.1832

电子结构

间接带隙

0.0507

直接带隙

0.0690

费米能级态密度

2.7583

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_1_spg55

分解产物

Ba2Bi3 Ba3AlBi3 Al

计算时间

2023-06-19 15:37:07.624028

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: agm005659715).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005659715
data_agm005659715
_cell_length_a     4.87257
_cell_length_b     13.81642
_cell_length_c     15.65073
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1053.63007
_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 0.50000 0.33172 0.47991 1.00000
  Ba2 Ba 0.50000 0.66828 0.52009 1.00000
  Ba3 Ba 0.50000 0.83172 0.02009 1.00000
  Ba4 Ba 0.50000 0.16828 0.97991 1.00000
  Ba5 Ba 0.50000 0.59438 0.25078 1.00000
  Ba6 Ba 0.50000 0.40562 0.74922 1.00000
  Ba7 Ba 0.50000 0.09438 0.24922 1.00000
  Ba8 Ba 0.50000 0.90562 0.75078 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.32455 0.29512 1.00000
  Al2 Al 0.00000 0.67545 0.70488 1.00000
  Al3 Al 0.00000 0.82455 0.20488 1.00000
  Al4 Al 0.00000 0.17545 0.79512 1.00000
  Bi1 Bi 0.00000 0.16032 0.40545 1.00000
  Bi2 Bi 0.00000 0.83968 0.59455 1.00000
  Bi3 Bi 0.00000 0.66032 0.09455 1.00000
  Bi4 Bi 0.00000 0.33968 0.90545 1.00000
  Bi5 Bi 0.50000 0.34139 0.19261 1.00000
  Bi6 Bi 0.50000 0.65861 0.80739 1.00000
  Bi7 Bi 0.50000 0.84139 0.30739 1.00000
  Bi8 Bi 0.50000 0.15861 0.69261 1.00000
  Bi9 Bi 0.00000 0.50797 0.40143 1.00000
  Bi10 Bi 0.00000 0.49203 0.59857 1.00000
  Bi11 Bi 0.00000 0.00797 0.09857 1.00000
  Bi12 Bi 0.00000 0.99203 0.90143 1.00000

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