导航

HEAS Data Platform · 材料科学计算数据库

S2BrF

Alexandria ALEX

Alex-ID: agm005772469 · 空间群: P1 (#1)

基础信息

化学式
S2BrF
Alex-ID
agm005772469
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
262.00
ų
晶胞参数 a
6.8559
Å
晶胞参数 b
9.9298
Å
晶胞参数 c
7.1477
Å
α 角
105.05
°
β 角
132.40
°
γ 角
50.01
°

组成

元素组成(原子分数)
组成信息
化学式
S2BrF
S
4.00 · 50.0%
Br
2.00 · 25.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1557
eV/atom
形成能
-0.8042
eV/atom
校正后总能量
-29.1304
eV
原始总能量
-26.4766
eV

电子结构

间接带隙
2.0017
eV
直接带隙
2.0088
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9165_spg1

分解产物

S5Br2 SBr SF4

计算时间

2023-07-14 20:07:21.630951

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: agm005772469).

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 agm005772469
data_agm005772469
_cell_length_a     6.85591
_cell_length_b     9.92982
_cell_length_c     7.14770
_cell_angle_alpha  105.04779
_cell_angle_beta   132.40352
_cell_angle_gamma  50.01166
_cell_volume       261.99510
_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
  S1 S 0.50725 0.11477 0.18220 1.00000
  S2 S 0.72513 0.86592 0.31243 1.00000
  S3 S 0.19096 0.18133 0.75256 1.00000
  S4 S 0.24465 0.37498 0.74972 1.00000
  Br1 Br 0.79737 0.24483 0.01560 1.00000
  Br2 Br 0.23637 0.65283 0.41426 1.00000
  F1 F 0.17916 0.00649 0.71956 1.00000
  F2 F 0.11910 0.55885 0.85367 1.00000
获取直接链接