CsC2S2N(O2F3)2

Alexandria ALEX

Alex-ID: agm006231685 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsC2S2N(O2F3)2

Alex-ID

agm006231685

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,131.57

Å³

晶胞参数 a

12.0569

晶胞参数 b

12.0569

晶胞参数 c

13.7994

α 角

87.55

β 角

87.55

γ 角

34.38

组成

元素组成（原子分数）

组成信息

化学式

CsC2S2N(O2F3)2

4.00 · 6.3%

8.00 · 12.5%

4.00 · 6.3%

16.00 · 25.0%

24.00 · 37.5%

能量与稳定性

凸包上方能量

0.1909

eV/atom

形成能

-1.7787

eV/atom

校正后总能量

-369.3078

原始总能量

-352.7635

电子结构

间接带隙

6.1983

直接带隙

6.2065

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E4F6_8_spg15

分解产物

CS14 SN CsN2F CF4 CsSO3F CO2

计算时间

2024-04-11 15:54:13.634441

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: agm006231685).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006231685
data_agm006231685
_cell_length_a     12.05693
_cell_length_b     12.05693
_cell_length_c     13.79935
_cell_angle_alpha  87.55446
_cell_angle_beta   87.55446
_cell_angle_gamma  34.37825
_cell_volume       1131.56855
_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 0.38678 0.14533 0.34937 1.00000
  Cs2 Cs 0.14533 0.38678 0.84937 1.00000
  Cs3 Cs 0.61322 0.85467 0.65063 1.00000
  Cs4 Cs 0.85467 0.61322 0.15063 1.00000
  C1 C 0.65088 0.50138 0.38171 1.00000
  C2 C 0.96650 0.86839 0.38682 1.00000
  C3 C 0.13161 0.03350 0.11318 1.00000
  C4 C 0.50138 0.65088 0.88171 1.00000
  C5 C 0.49862 0.34912 0.11829 1.00000
  C6 C 0.03350 0.13161 0.61318 1.00000
  C7 C 0.34912 0.49862 0.61829 1.00000
  C8 C 0.86839 0.96650 0.88682 1.00000
  S1 S 0.01757 0.29795 0.58277 1.00000
  S2 S 0.48075 0.21322 0.08875 1.00000
  S3 S 0.78678 0.51925 0.41125 1.00000
  S4 S 0.51925 0.78678 0.91125 1.00000
  S5 S 0.21322 0.48075 0.58875 1.00000
  S6 S 0.98243 0.70205 0.41723 1.00000
  S7 S 0.29795 0.01757 0.08277 1.00000
  S8 S 0.70205 0.98243 0.91723 1.00000
  N1 N 0.18127 0.52068 0.47487 1.00000
  N2 N 0.81873 0.47932 0.52513 1.00000
  N3 N 0.47932 0.81873 0.02513 1.00000
  N4 N 0.52068 0.18127 0.97487 1.00000
  O1 O 0.37624 0.96202 0.85013 1.00000
  O2 O 0.35765 0.27509 0.60684 1.00000
  O3 O 0.36994 0.99053 0.17587 1.00000
  O4 O 0.00947 0.63006 0.32413 1.00000
  O5 O 0.62376 0.03798 0.14987 1.00000
  O6 O 0.03798 0.62376 0.64987 1.00000
  O7 O 0.27509 0.35765 0.10684 1.00000
  O8 O 0.96202 0.37624 0.35013 1.00000
  O9 O 0.80186 0.82673 0.47100 1.00000
  O10 O 0.72491 0.64235 0.89316 1.00000
  O11 O 0.17327 0.19814 0.02900 1.00000
  O12 O 0.82673 0.80186 0.97100 1.00000
  O13 O 0.63006 0.00947 0.82413 1.00000
  O14 O 0.99053 0.36994 0.67587 1.00000
  O15 O 0.64235 0.72491 0.39316 1.00000
  O16 O 0.19814 0.17327 0.52900 1.00000
  F1 F 0.23133 0.86565 0.15486 1.00000
  F2 F 0.62529 0.48681 0.93697 1.00000
  F3 F 0.37471 0.51319 0.06303 1.00000
  F4 F 0.68323 0.23534 0.10448 1.00000
  F5 F 0.95526 0.92807 0.96785 1.00000
  F6 F 0.40009 0.44740 0.71288 1.00000
  F7 F 0.59991 0.55260 0.28712 1.00000
  F8 F 0.00925 0.81686 0.82415 1.00000
  F9 F 0.23534 0.68323 0.60448 1.00000
  F10 F 0.18314 0.99075 0.67585 1.00000
  F11 F 0.81686 0.00925 0.32415 1.00000
  F12 F 0.92807 0.95526 0.46785 1.00000
  F13 F 0.07193 0.04474 0.53215 1.00000
  F14 F 0.44740 0.40009 0.21288 1.00000
  F15 F 0.51319 0.37471 0.56303 1.00000
  F16 F 0.76867 0.13435 0.84514 1.00000
  F17 F 0.31677 0.76466 0.89552 1.00000
  F18 F 0.76466 0.31677 0.39552 1.00000
  F19 F 0.86565 0.23133 0.65486 1.00000
  F20 F 0.13435 0.76867 0.34514 1.00000
  F21 F 0.99075 0.18314 0.17585 1.00000
  F22 F 0.48681 0.62529 0.43697 1.00000
  F23 F 0.55260 0.59991 0.78712 1.00000
  F24 F 0.04474 0.07193 0.03215 1.00000

获取直接链接