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BiS7

Alexandria ALEX

Alex-ID: agm036083745 · 空间群: P1 (#1)

基础信息

化学式
BiS7
Alex-ID
agm036083745
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
615.71
ų
晶胞参数 a
7.6155
Å
晶胞参数 b
8.0555
Å
晶胞参数 c
10.4525
Å
α 角
94.25
°
β 角
83.75
°
γ 角
104.74
°

组成

元素组成(原子分数)
组成信息
化学式
BiS7
Bi
2.00 · 12.5%
S
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
-0.5450
eV/atom
校正后总能量
-74.2656
eV
原始总能量
-64.9772
eV

电子结构

间接带隙
0.3709
eV
直接带隙
0.4670
eV
费米能级态密度
0.1322
总磁矩
0.0000
μB

其他信息

原型 ID

AB7_286_spg1

分解产物

BiS12 Bi2S3

计算时间

2025-03-01 00:05:46.299735

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: agm036083745).

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 agm036083745
data_agm036083745
_cell_length_a     7.61550
_cell_length_b     8.05549
_cell_length_c     10.45250
_cell_angle_alpha  94.25171
_cell_angle_beta   83.74951
_cell_angle_gamma  104.74241
_cell_volume       615.71019
_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
  Bi1 Bi 0.53359 0.40874 0.93960 1.00000
  Bi2 Bi 0.00856 0.90596 0.95215 1.00000
  S1 S 0.54104 0.96917 0.45136 1.00000
  S2 S 0.84798 0.07733 0.21436 1.00000
  S3 S 0.77792 0.58112 0.62331 1.00000
  S4 S 0.17041 0.83663 0.72990 1.00000
  S5 S 0.89902 0.54953 0.99070 1.00000
  S6 S 0.49122 0.66080 0.10785 1.00000
  S7 S 0.29448 0.97823 0.09086 1.00000
  S8 S 0.15500 0.27442 0.95095 1.00000
  S9 S 0.53398 0.18864 0.39751 1.00000
  S10 S 0.75117 0.88898 0.32642 1.00000
  S11 S 0.49421 0.86944 0.00383 1.00000
  S12 S 0.02408 0.40960 0.85143 1.00000
  S13 S 0.53435 0.57013 0.73160 1.00000
  S14 S 0.94296 0.83128 0.63815 1.00000
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