Al2HgBr8

Alexandria ALEX

Alex-ID: agm048683033 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Al2HgBr8

Alex-ID

agm048683033

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

449.92

Å³

晶胞参数 a

6.5628

晶胞参数 b

7.9910

晶胞参数 c

8.8622

α 角

77.38

β 角

84.56

γ 角

93.46

组成

元素组成（原子分数）

组成信息

化学式

Al2HgBr8

2.00 · 18.2%

1.00 · 9.1%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-0.9125

eV/atom

校正后总能量

-31.2728

原始总能量

-31.2728

电子结构

间接带隙

2.0498

直接带隙

2.2137

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_218_spg12

分解产物

Al2HgBr8

计算时间

2024-12-02 20:13:53

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: agm048683033).

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

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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 agm048683033
data_agm048683033
_cell_length_a     6.56280
_cell_length_b     7.99099
_cell_length_c     8.86217
_cell_angle_alpha  77.38418
_cell_angle_beta   84.55935
_cell_angle_gamma  93.45838
_cell_volume       449.92325
_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
  Al1 Al 0.39733 0.82108 0.79155 1.00000
  Al2 Al 0.60267 0.17892 0.20845 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76693 0.30445 0.95769 1.00000
  Br2 Br 0.71402 0.89170 0.25146 1.00000
  Br3 Br 0.23307 0.69555 0.04231 1.00000
  Br4 Br 0.69852 0.31518 0.39332 1.00000
  Br5 Br 0.28598 0.10830 0.74854 1.00000
  Br6 Br 0.75373 0.83838 0.78492 1.00000
  Br7 Br 0.24627 0.16162 0.21508 1.00000
  Br8 Br 0.30148 0.68482 0.60668 1.00000

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