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AlBiS

Alexandria ALEX

Alex-ID: agm005243302 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
AlBiS
Alex-ID
agm005243302
元素数
3
位点数
12
空间群
I4/mcm (#140)
晶系
tetragonal
体积
458.38
ų
晶胞参数 a
8.6067
Å
晶胞参数 b
8.6067
Å
晶胞参数 c
8.6067
Å
α 角
101.77
°
β 角
101.77
°
γ 角
126.31
°

组成

元素组成（原子分数）
组成信息
化学式
AlBiS
Al
4.00 · 33.3%
Bi
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.7520
eV/atom
形成能
-0.0585
eV/atom
校正后总能量
-47.7184
eV
原始总能量
-45.0645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0380
eV
费米能级态密度
6.5814
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10756_spg140

分解产物

Al Al2S3 Bi

计算时间

2023-04-21 12:16:09.651065

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: agm005243302).

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 agm005243302
data_agm005243302
_cell_length_a     8.60670
_cell_length_b     8.60670
_cell_length_c     8.60670
_cell_angle_alpha  101.76653
_cell_angle_beta   101.76653
_cell_angle_gamma  126.30984
_cell_volume       458.38330
_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 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.10995 0.39005 0.50000 1.00000
  Bi2 Bi 0.89005 0.60995 0.50000 1.00000
  Bi3 Bi 0.60995 0.10995 0.71989 1.00000
  Bi4 Bi 0.39005 0.89005 0.28011 1.00000
  S1 S 0.16843 0.66843 0.83686 1.00000
  S2 S 0.83157 0.33157 0.16314 1.00000
  S3 S 0.33157 0.16843 0.50000 1.00000
  S4 S 0.66843 0.83157 0.50000 1.00000
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