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Al2S2Br

Alexandria ALEX

Alex-ID: agm003395415 · 空间群: I4_1md (#109)

基础信息

化学式
Al2S2Br
Alex-ID
agm003395415
元素数
3
位点数
10
空间群
I4_1md (#109)
晶系
tetragonal
体积
280.60
ų
晶胞参数 a
7.6889
Å
晶胞参数 b
7.6889
Å
晶胞参数 c
7.2172
Å
α 角
122.19
°
β 角
122.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Al2S2Br
Al
4.00 · 40.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2842
eV/atom
形成能
-0.9943
eV/atom
校正后总能量
-44.7812
eV
原始总能量
-42.1274
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0835
eV
费米能级态密度
3.3695
总磁矩
1.4077
μB

其他信息

原型 ID

AB2C2_288_spg109

分解产物

AlSBr Al Al2S3

计算时间

2022-02-09 17:40:56.091189

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: agm003395415).

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 agm003395415
data_agm003395415
_cell_length_a     7.68886
_cell_length_b     7.68886
_cell_length_c     7.21721
_cell_angle_alpha  122.18638
_cell_angle_beta   122.18638
_cell_angle_gamma  90.00000
_cell_volume       280.60401
_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 0.41382 0.61364 0.82763 1.00000
  Al2 Al 0.46399 0.16382 0.32763 1.00000
  Al3 Al 0.86364 0.16382 0.32763 1.00000
  Al4 Al 0.41382 0.21399 0.82763 1.00000
  S1 S 0.65116 0.92298 0.30231 1.00000
  S2 S 0.62933 0.40116 0.80231 1.00000
  S3 S 0.17298 0.40116 0.80231 1.00000
  S4 S 0.65116 0.37933 0.30231 1.00000
  Br1 Br 0.05071 0.05071 0.10142 1.00000
  Br2 Br 0.30071 0.80071 0.60142 1.00000
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