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CS

Alexandria ALEX

Alex-ID: agm004448950 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
CS
Alex-ID
agm004448950
元素数
2
位点数
12
空间群
P6_3/m (#176)
晶系
hexagonal
体积
238.61
ų
晶胞参数 a
7.4716
Å
晶胞参数 b
7.4716
Å
晶胞参数 c
4.9356
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
CS
C
6.00 · 50.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
1.3418
eV/atom
形成能
1.0439
eV/atom
校正后总能量
-67.5808
eV
原始总能量
-63.6000
eV

电子结构

间接带隙
0.0752
eV
直接带隙
0.0782
eV
费米能级态密度
3.7660
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2227_spg176

分解产物

CS14 C

计算时间

2022-05-29 16:53:57.603888

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: agm004448950).

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 agm004448950
data_agm004448950
_cell_length_a     7.47157
_cell_length_b     7.47157
_cell_length_c     4.93556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.61119
_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 0.65644 0.10711 0.25000 1.00000
  C2 C 0.54933 0.65644 0.75000 1.00000
  C3 C 0.89289 0.54933 0.25000 1.00000
  C4 C 0.34356 0.89289 0.75000 1.00000
  C5 C 0.45067 0.34356 0.25000 1.00000
  C6 C 0.10711 0.45067 0.75000 1.00000
  S1 S 0.88846 0.31918 0.25000 1.00000
  S2 S 0.56928 0.88846 0.75000 1.00000
  S3 S 0.68082 0.56928 0.25000 1.00000
  S4 S 0.11154 0.68082 0.75000 1.00000
  S5 S 0.43072 0.11154 0.25000 1.00000
  S6 S 0.31918 0.43072 0.75000 1.00000
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