Ba4Bi2I3

Alexandria ALEX

Alex-ID: agm005694469 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ba4Bi2I3

Alex-ID

agm005694469

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

461.39

Å³

晶胞参数 a

5.0602

晶胞参数 b

5.0602

晶胞参数 c

20.8017

α 角

90.04

β 角

89.96

γ 角

119.98

组成

元素组成（原子分数）

组成信息

化学式

Ba4Bi2I3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.0998

eV/atom

形成能

-1.2853

eV/atom

校正后总能量

-31.6708

原始总能量

-31.6708

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

7.7919

总磁矩

0.4219

μB

其他信息

原型 ID

A2B3C4_129_spg156

分解产物

Ba3BiI3 Ba2BiI Ba2Bi3

计算时间

2023-06-27 04:47:07.370445

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: agm005694469).

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 agm005694469
data_agm005694469
_cell_length_a     5.06021
_cell_length_b     5.06021
_cell_length_c     20.80172
_cell_angle_alpha  90.04406
_cell_angle_beta   89.95590
_cell_angle_gamma  119.97696
_cell_volume       461.38960
_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 0.33354 0.66646 0.88478 1.00000
  Ba2 Ba 0.99934 0.00066 0.31574 1.00000
  Ba3 Ba 0.00066 0.99934 0.68426 1.00000
  Ba4 Ba 0.66646 0.33354 0.11522 1.00000
  Bi1 Bi 0.66710 0.33290 0.79244 1.00000
  Bi2 Bi 0.33290 0.66710 0.20756 1.00000
  I1 I 0.66581 0.33419 0.40430 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33419 0.66581 0.59570 1.00000

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