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C2SF6

Alexandria ALEX

Alex-ID: agm005254630 · 空间群: P2_1/m (#11)

基础信息

化学式
C2SF6
Alex-ID
agm005254630
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
284.13
ų
晶胞参数 a
7.7111
Å
晶胞参数 b
5.8783
Å
晶胞参数 c
6.5009
Å
α 角
74.63
°
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
C2SF6
C
4.00 · 22.2%
S
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.5045
eV/atom
形成能
-1.3916
eV/atom
校正后总能量
-87.2463
eV
原始总能量
-85.9194
eV

电子结构

间接带隙
4.1400
eV
直接带隙
4.2092
eV
费米能级态密度
0.0000
总磁矩
0.2454
μB

其他信息

原型 ID

AB2C6_1659_spg11

分解产物

CS14 C CF4

计算时间

2023-05-07 13:39:41.802907

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: agm005254630).

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 agm005254630
data_agm005254630
_cell_length_a     7.71106
_cell_length_b     5.87826
_cell_length_c     6.50090
_cell_angle_alpha  74.62972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.13094
_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
  C1 C 0.49523 0.01519 0.82978 1.00000
  C2 C 0.99523 0.98481 0.17022 1.00000
  C3 C 0.99562 0.20383 0.00329 1.00000
  C4 C 0.49562 0.79617 0.99671 1.00000
  S1 S 0.99523 0.37418 0.79566 1.00000
  S2 S 0.49523 0.62582 0.20434 1.00000
  F1 F 0.63799 0.03562 0.70066 1.00000
  F2 F 0.13799 0.96438 0.29934 1.00000
  F3 F 0.84546 0.56539 0.73240 1.00000
  F4 F 0.34546 0.43461 0.26760 1.00000
  F5 F 0.99513 0.32210 0.56540 1.00000
  F6 F 0.49513 0.67790 0.43460 1.00000
  F7 F 0.35296 0.03414 0.70006 1.00000
  F8 F 0.85296 0.96586 0.29994 1.00000
  F9 F 0.49438 0.21080 0.90737 1.00000
  F10 F 0.99438 0.78920 0.09263 1.00000
  F11 F 0.64470 0.43428 0.26791 1.00000
  F12 F 0.14470 0.56572 0.73209 1.00000
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