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AlS4Br

Alexandria ALEX

Alex-ID: agm005745003 · 空间群: C2/c (#15)

基础信息

化学式
AlS4Br
Alex-ID
agm005745003
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
334.27
ų
晶胞参数 a
5.8994
Å
晶胞参数 b
5.2721
Å
晶胞参数 c
15.3351
Å
α 角
80.10
°
β 角
83.06
°
γ 角
45.35
°

组成

元素组成(原子分数)
组成信息
化学式
AlS4Br
Al
2.00 · 16.7%
S
8.00 · 66.7%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2272
eV/atom
形成能
-0.6845
eV/atom
校正后总能量
-52.0710
eV
原始总能量
-46.7633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
7.9834
总磁矩
0.0003
μB

其他信息

原型 ID

ABC4_2639_spg15

分解产物

AlSBr S8Br Al2S3

计算时间

2023-07-27 03:19:04.646969

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: agm005745003).

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 agm005745003
data_agm005745003
_cell_length_a     5.89944
_cell_length_b     5.27213
_cell_length_c     15.33507
_cell_angle_alpha  80.10130
_cell_angle_beta   83.06119
_cell_angle_gamma  45.35123
_cell_volume       334.27200
_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 0.75001 0.87616 0.24771 1.00000
  Al2 Al 0.24999 0.12384 0.75229 1.00000
  S1 S 0.09485 0.58018 0.37253 1.00000
  S2 S 0.09480 0.70501 0.12277 1.00000
  S3 S 0.59485 0.95272 0.62747 1.00000
  S4 S 0.59480 0.82778 0.87722 1.00000
  S5 S 0.90515 0.41982 0.62747 1.00000
  S6 S 0.40515 0.04728 0.37253 1.00000
  S7 S 0.90520 0.29499 0.87723 1.00000
  S8 S 0.40520 0.17222 0.12278 1.00000
  Br1 Br 0.74999 0.37616 0.24766 1.00000
  Br2 Br 0.25001 0.62384 0.75234 1.00000
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