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Ac3Bi2S

Alexandria ALEX

Alex-ID: agm034309277 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Bi2S
Alex-ID
agm034309277
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
440.56
ų
晶胞参数 a
8.1474
Å
晶胞参数 b
8.1474
Å
晶胞参数 c
8.1243
Å
α 角
80.35
°
β 角
99.65
°
γ 角
60.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Bi2S
Ac
6.00 · 50.0%
Bi
4.00 · 33.3%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-1.3957
eV/atom
校正后总能量
-65.1773
eV
原始总能量
-63.8503
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
3.4522
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1840_spg65

分解产物

AcBi AcS

计算时间

2025-04-14 09:05:31

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: agm034309277).

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 agm034309277
data_agm034309277
_cell_length_a     8.14745
_cell_length_b     8.14745
_cell_length_c     8.12432
_cell_angle_alpha  80.34930
_cell_angle_beta   99.65070
_cell_angle_gamma  60.10441
_cell_volume       440.56328
_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
  Ac1 Ac 0.07884 0.57413 0.23853 1.00000
  Ac2 Ac 0.27073 0.72927 0.76878 1.00000
  Ac3 Ac 0.92116 0.42587 0.76147 1.00000
  Ac4 Ac 0.57413 0.07884 0.76147 1.00000
  Ac5 Ac 0.42587 0.92116 0.23853 1.00000
  Ac6 Ac 0.72927 0.27073 0.23122 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.83979 0.83979 0.50000 1.00000
  Bi4 Bi 0.16021 0.16021 0.50000 1.00000
  S1 S 0.33249 0.33249 0.00000 1.00000
  S2 S 0.66751 0.66751 0.00000 1.00000
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