Ba7(ICl6)2

Alexandria ALEX

Alex-ID: agm005670149 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Ba7(ICl6)2

Alex-ID

agm005670149

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

686.33

Å³

晶胞参数 a

4.8839

晶胞参数 b

12.7385

晶胞参数 c

12.7385

α 角

120.00

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

Ba7(ICl6)2

7.00 · 33.3%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0174

eV/atom

形成能

-2.7751

eV/atom

校正后总能量

-89.8838

原始总能量

-89.8838

电子结构

间接带隙

4.3187

直接带隙

4.3187

费米能级态密度

0.0000

总磁矩

0.0027

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

BaICl BaCl2

计算时间

2023-06-21 06:34:54.332633

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: agm005670149).

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 agm005670149
data_agm005670149
_cell_length_a     4.88392
_cell_length_b     12.73850
_cell_length_c     12.73850
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       686.33354
_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 0.00000 0.33333 0.66667 1.00000
  Ba2 Ba 0.00000 0.03559 0.78339 1.00000
  Ba3 Ba 0.00000 0.74780 0.96441 1.00000
  Ba4 Ba 0.00000 0.21661 0.25220 1.00000
  Ba5 Ba 0.50000 0.62048 0.54900 1.00000
  Ba6 Ba 0.50000 0.92852 0.37952 1.00000
  Ba7 Ba 0.50000 0.45100 0.07148 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.66667 0.33333 1.00000
  Cl1 Cl 0.50000 0.89423 0.61623 1.00000
  Cl2 Cl 0.50000 0.72201 0.10577 1.00000
  Cl3 Cl 0.50000 0.38377 0.27799 1.00000
  Cl4 Cl 0.50000 0.23845 0.78996 1.00000
  Cl5 Cl 0.50000 0.55151 0.76155 1.00000
  Cl6 Cl 0.50000 0.21004 0.44849 1.00000
  Cl7 Cl 0.00000 0.05603 0.54973 1.00000
  Cl8 Cl 0.00000 0.49369 0.94397 1.00000
  Cl9 Cl 0.00000 0.45027 0.50631 1.00000
  Cl10 Cl 0.00000 0.76459 0.72820 1.00000
  Cl11 Cl 0.00000 0.96362 0.23541 1.00000
  Cl12 Cl 0.00000 0.27180 0.03638 1.00000

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