Ba6Au3I2

Alexandria ALEX

Alex-ID: agm005605384 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba6Au3I2

Alex-ID

agm005605384

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

516.46

Å³

晶胞参数 a

8.3091

晶胞参数 b

8.3137

晶胞参数 c

9.0709

α 角

81.16

β 角

72.09

γ 角

60.02

组成

元素组成（原子分数）

组成信息

化学式

Ba6Au3I2

6.00 · 54.5%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0322

eV/atom

形成能

-0.8919

eV/atom

校正后总能量

-34.2796

原始总能量

-34.2796

电子结构

间接带隙

0.0000

直接带隙

0.0105

费米能级态密度

6.6931

总磁矩

0.3415

μB

其他信息

原型 ID

A2B3C6_127_spg1

分解产物

Ba2AuI Ba2Au

计算时间

2023-06-12 11:38:09.835666

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: agm005605384).

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 agm005605384
data_agm005605384
_cell_length_a     8.30911
_cell_length_b     8.31369
_cell_length_c     9.07094
_cell_angle_alpha  81.15927
_cell_angle_beta   72.08861
_cell_angle_gamma  60.01820
_cell_volume       516.45766
_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 0.40364 0.66842 0.79026 1.00000
  Ba2 Ba 0.73434 1.00000 0.79371 1.00000
  Ba3 Ba 0.07206 0.33158 0.79026 1.00000
  Ba4 Ba 0.26566 0.00000 0.20629 1.00000
  Ba5 Ba 0.59636 0.33158 0.20974 1.00000
  Ba6 Ba 0.92794 0.66842 0.20974 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.33070 0.33861 0.00000 1.00000
  Au3 Au 0.66930 0.66139 1.00000 1.00000
  I1 I 0.16621 0.66758 0.50000 1.00000
  I2 I 0.83379 0.33242 0.50000 1.00000

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