La3Bi2I

Alexandria ALEX

Alex-ID: agm005657005 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

La3Bi2I

Alex-ID

agm005657005

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

872.64

Å³

晶胞参数 a

8.1110

晶胞参数 b

8.1110

晶胞参数 c

14.8242

α 角

100.52

β 角

100.52

γ 角

109.42

组成

元素组成（原子分数）

组成信息

化学式

La3Bi2I

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0250

eV/atom

形成能

-1.0698

eV/atom

校正后总能量

-122.0517

原始总能量

-122.0517

电子结构

间接带隙

0.0000

直接带隙

0.0170

费米能级态密度

16.1538

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

La5Bi3 La6Bi5I La2BiI2

计算时间

2023-08-18 08:36:14.625717

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: agm005657005).

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 agm005657005
data_agm005657005
_cell_length_a     8.11104
_cell_length_b     8.11104
_cell_length_c     14.82418
_cell_angle_alpha  100.52314
_cell_angle_beta   100.52313
_cell_angle_gamma  109.41584
_cell_volume       872.63975
_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
  La1 La 0.16820 0.65670 0.83838 1.00000
  La2 La 0.67019 0.18168 0.83838 1.00000
  La3 La 0.08180 0.09330 0.66162 1.00000
  La4 La 0.57981 0.56832 0.66162 1.00000
  La5 La 0.98650 0.48650 0.50000 1.00000
  La6 La 0.51350 0.01350 0.50000 1.00000
  La7 La 0.43168 0.42019 0.33838 1.00000
  La8 La 0.90670 0.91820 0.33838 1.00000
  La9 La 0.81832 0.32981 0.16162 1.00000
  La10 La 0.34330 0.83180 0.16162 1.00000
  La11 La 0.26350 0.26350 1.00000 1.00000
  La12 La 0.73650 0.73650 0.00000 1.00000
  Bi1 Bi 0.00168 0.50168 0.00336 1.00000
  Bi2 Bi 0.41492 0.41492 0.82985 1.00000
  Bi3 Bi 0.83508 0.33508 0.67015 1.00000
  Bi4 Bi 0.24832 0.24832 0.49664 1.00000
  Bi5 Bi 0.75168 0.75168 0.50336 1.00000
  Bi6 Bi 0.66492 0.16492 0.32985 1.00000
  Bi7 Bi 0.58508 0.58508 0.17015 1.00000
  Bi8 Bi 0.49832 0.99832 0.99664 1.00000
  I1 I 0.91684 0.91684 0.83369 1.00000
  I2 I 0.33316 0.83316 0.66631 1.00000
  I3 I 0.16684 0.66684 0.33369 1.00000
  I4 I 0.08316 0.08316 0.16631 1.00000

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