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ZnC2S2(OF)2

Alexandria ALEX

Alex-ID: agm005288906 · 空间群: P-1 (#2)

基础信息

化学式
ZnC2S2(OF)2
Alex-ID
agm005288906
元素数
5
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
154.70
ų
晶胞参数 a
5.1129
Å
晶胞参数 b
3.8907
Å
晶胞参数 c
9.3396
Å
α 角
87.92
°
β 角
65.46
°
γ 角
67.68
°

组成

元素组成(原子分数)
组成信息
化学式
ZnC2S2(OF)2
Zn
1.00 · 11.1%
C
2.00 · 22.2%
S
2.00 · 22.2%
O
2.00 · 22.2%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.7507
eV/atom
形成能
-0.8430
eV/atom
校正后总能量
-48.3257
eV
原始总能量
-45.5942
eV

电子结构

间接带隙
2.0284
eV
直接带隙
2.0599
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2E2_11_spg2

分解产物

CO2 CS14 ZnF2 C

计算时间

2023-04-21 05:47:59.726073

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: agm005288906).

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 agm005288906
data_agm005288906
_cell_length_a     5.11287
_cell_length_b     3.89069
_cell_length_c     9.33955
_cell_angle_alpha  87.92197
_cell_angle_beta   65.46009
_cell_angle_gamma  67.67653
_cell_volume       154.70189
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  C1 C 0.61579 0.17652 0.20539 1.00000
  C2 C 0.38421 0.82348 0.79461 1.00000
  S1 S 0.23772 0.36143 0.24962 1.00000
  S2 S 0.76228 0.63857 0.75038 1.00000
  O1 O 0.19169 0.39574 0.09668 1.00000
  O2 O 0.80831 0.60426 0.90332 1.00000
  F1 F 0.65513 0.14769 0.34286 1.00000
  F2 F 0.34487 0.85231 0.65714 1.00000
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