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Cr(S3F)2

Alexandria ALEX

Alex-ID: agm005672967 · 空间群: C2/m (#12)

基础信息

化学式
Cr(S3F)2
Alex-ID
agm005672967
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
191.39
ų
晶胞参数 a
3.5052
Å
晶胞参数 b
7.4524
Å
晶胞参数 c
7.4496
Å
α 角
100.36
°
β 角
89.30
°
γ 角
89.19
°

组成

元素组成(原子分数)
组成信息
化学式
Cr(S3F)2
Cr
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1064
eV/atom
形成能
-1.1770
eV/atom
校正后总能量
-47.8223
eV
原始总能量
-41.8285
eV

电子结构

间接带隙
1.3784
eV
直接带隙
1.6490
eV
费米能级态密度
-0.0002
总磁矩
3.9869
μB

其他信息

原型 ID

AB2C6_73_spg2

分解产物

CrF3 S5F CrS15

计算时间

2023-07-07 02:32:35.528812

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: agm005672967).

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 agm005672967
data_agm005672967
_cell_length_a     3.50523
_cell_length_b     7.45242
_cell_length_c     7.44957
_cell_angle_alpha  100.36174
_cell_angle_beta   89.30322
_cell_angle_gamma  89.19372
_cell_volume       191.38684
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88451 0.54577 0.25708 1.00000
  S2 S 0.11549 0.45423 0.74292 1.00000
  S3 S 0.86026 0.69503 0.69542 1.00000
  S4 S 0.88575 0.25704 0.54528 1.00000
  S5 S 0.11425 0.74296 0.45472 1.00000
  S6 S 0.13974 0.30497 0.30458 1.00000
  F1 F 0.50033 0.89371 0.10665 1.00000
  F2 F 0.49967 0.10629 0.89335 1.00000
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