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CsCS(OF)3

Alexandria ALEX

Alex-ID: agm005249872 · 空间群: P2_1 (#4)

基础信息

化学式
CsCS(OF)3
Alex-ID
agm005249872
元素数
5
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
333.92
ų
晶胞参数 a
6.1963
Å
晶胞参数 b
5.5797
Å
晶胞参数 c
9.9717
Å
α 角
75.59
°
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
CsCS(OF)3
Cs
2.00 · 11.1%
C
2.00 · 11.1%
S
2.00 · 11.1%
O
6.00 · 33.3%
F
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1110
eV/atom
形成能
-2.0994
eV/atom
校正后总能量
-104.4764
eV
原始总能量
-98.9357
eV

电子结构

间接带隙
5.6543
eV
直接带隙
5.6543
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E3_16_spg4

分解产物

CsSO3F CsCOF3 CO2 CS14 CF4

计算时间

2023-05-07 13:58:11.953647

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: agm005249872).

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 agm005249872
data_agm005249872
_cell_length_a     6.19630
_cell_length_b     5.57971
_cell_length_c     9.97171
_cell_angle_alpha  75.59354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.91657
_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
  Cs1 Cs 0.52036 0.05385 0.83538 1.00000
  Cs2 Cs 0.02036 0.94615 0.16462 1.00000
  C1 C 0.43558 0.35573 0.36367 1.00000
  C2 C 0.93558 0.64427 0.63633 1.00000
  S1 S 0.05629 0.58799 0.81344 1.00000
  S2 S 0.55629 0.41201 0.18656 1.00000
  O1 O 0.00212 0.81292 0.85666 1.00000
  O2 O 0.28587 0.55855 0.78838 1.00000
  O3 O 0.78587 0.44145 0.21162 1.00000
  O4 O 0.94543 0.36408 0.88883 1.00000
  O5 O 0.44543 0.63592 0.11117 1.00000
  O6 O 0.50212 0.18708 0.14334 1.00000
  F1 F 0.22004 0.30797 0.35931 1.00000
  F2 F 0.45882 0.55701 0.41586 1.00000
  F3 F 0.52870 0.15936 0.45374 1.00000
  F4 F 0.72004 0.69203 0.64069 1.00000
  F5 F 0.95882 0.44299 0.58414 1.00000
  F6 F 0.02870 0.84064 0.54626 1.00000
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