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Ac3BiSe6

Alexandria ALEX

Alex-ID: agm003572027 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Ac3BiSe6
Alex-ID
agm003572027
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
680.72
ų
晶胞参数 a
7.5693
Å
晶胞参数 b
9.6030
Å
晶胞参数 c
9.6030
Å
α 角
102.78
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3BiSe6
Ac
6.00 · 30.0%
Bi
2.00 · 10.0%
Se
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
-1.5978
eV/atom
校正后总能量
-106.2555
eV
原始总能量
-106.2555
eV

电子结构

间接带隙
1.6612
eV
直接带隙
1.6734
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_331_spg36

分解产物

Bi2Se3 Ac2Se3

计算时间

2022-04-01 15:35:07.129464

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: agm003572027).

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 agm003572027
data_agm003572027
_cell_length_a     7.56930
_cell_length_b     9.60304
_cell_length_c     9.60304
_cell_angle_alpha  102.78433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.72498
_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 0.47817 0.91626 0.71202 1.00000
  Ac2 Ac 0.97817 0.71202 0.91626 1.00000
  Ac3 Ac 0.39731 0.39971 0.60029 1.00000
  Ac4 Ac 0.89731 0.60029 0.39971 1.00000
  Ac5 Ac 0.97817 0.08374 0.28798 1.00000
  Ac6 Ac 0.47817 0.28798 0.08374 1.00000
  Bi1 Bi 0.00526 0.17433 0.82567 1.00000
  Bi2 Bi 0.50526 0.82567 0.17433 1.00000
  Se1 Se 0.18680 0.68696 0.63879 1.00000
  Se2 Se 0.68680 0.63879 0.68696 1.00000
  Se3 Se 0.19052 0.42551 0.90475 1.00000
  Se4 Se 0.69052 0.90475 0.42551 1.00000
  Se5 Se 0.23459 0.01121 0.98879 1.00000
  Se6 Se 0.63722 0.22890 0.77110 1.00000
  Se7 Se 0.13722 0.77110 0.22890 1.00000
  Se8 Se 0.73459 0.98879 0.01121 1.00000
  Se9 Se 0.19052 0.09525 0.57449 1.00000
  Se10 Se 0.69052 0.57449 0.09525 1.00000
  Se11 Se 0.18680 0.36121 0.31304 1.00000
  Se12 Se 0.68680 0.31304 0.36121 1.00000
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