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Cd(S4Br)2

Alexandria ALEX

Alex-ID: agm005963855 · 空间群: P-1 (#2)

基础信息

化学式
Cd(S4Br)2
Alex-ID
agm005963855
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
370.10
ų
晶胞参数 a
8.9201
Å
晶胞参数 b
9.6137
Å
晶胞参数 c
8.1564
Å
α 角
47.95
°
β 角
126.27
°
γ 角
132.55
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(S4Br)2
Cd
1.00 · 9.1%
S
8.00 · 72.7%
Br
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-0.5897
eV/atom
校正后总能量
-43.7754
eV
原始总能量
-38.4678
eV

电子结构

间接带隙
1.6501
eV
直接带隙
1.6692
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_2203_spg2

分解产物

CdS18 Cd(S3Br)2 S8Br

计算时间

2023-09-30 16:30:35

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: agm005963855).

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 agm005963855
data_agm005963855
_cell_length_a     8.92011
_cell_length_b     9.61372
_cell_length_c     8.15637
_cell_angle_alpha  47.94832
_cell_angle_beta   126.27240
_cell_angle_gamma  132.55270
_cell_volume       370.10179
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.13908 0.24248 0.55643 1.00000
  S2 S 0.88742 0.31458 0.92546 1.00000
  S3 S 0.91775 0.39572 0.21529 1.00000
  S4 S 0.08225 0.60428 0.78471 1.00000
  S5 S 0.11258 0.68542 0.07454 1.00000
  S6 S 0.86092 0.75752 0.44357 1.00000
  S7 S 0.41422 0.48936 0.56802 1.00000
  S8 S 0.58578 0.51064 0.43198 1.00000
  Br1 Br 0.36531 0.14619 0.21795 1.00000
  Br2 Br 0.63469 0.85381 0.78205 1.00000
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