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BaI2

Alexandria ALEX

Alex-ID: agm002154451 · 空间群: C2/c (#15)

基础信息

化学式
BaI2
Alex-ID
agm002154451
元素数
2
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
580.08
ų
晶胞参数 a
8.5538
Å
晶胞参数 b
9.0853
Å
晶胞参数 c
9.4348
Å
α 角
112.64
°
β 角
110.53
°
γ 角
102.30
°

组成

元素组成(原子分数)
组成信息
化学式
BaI2
I
8.00 · 66.7%
Ba
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-1.7642
eV/atom
校正后总能量
-41.2624
eV
原始总能量
-41.2624
eV

电子结构

间接带隙
2.9182
eV
直接带隙
2.9686
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_192_spg15

分解产物

BaI2

计算时间

2018-06-13 03:57:00

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: agm002154451).

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 agm002154451
data_agm002154451
_cell_length_a     8.55383
_cell_length_b     9.08526
_cell_length_c     9.43476
_cell_angle_alpha  112.63814
_cell_angle_beta   110.53299
_cell_angle_gamma  102.29982
_cell_volume       580.08047
_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
  I1 I 0.88464 0.63458 0.88161 1.00000
  I2 I 0.87738 0.94064 0.64555 1.00000
  I3 I 0.73183 0.29509 0.35445 1.00000
  I4 I 0.49697 0.24703 0.88161 1.00000
  I5 I 0.50303 0.75297 0.11839 1.00000
  I6 I 0.26817 0.70491 0.64555 1.00000
  I7 I 0.12262 0.05936 0.35445 1.00000
  I8 I 0.11536 0.36542 0.11839 1.00000
  Ba1 Ba 0.73447 0.98447 0.96893 1.00000
  Ba2 Ba 0.26553 0.01553 0.03107 1.00000
  Ba3 Ba 0.88206 0.63206 0.26413 1.00000
  Ba4 Ba 0.11794 0.36794 0.73587 1.00000
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