导航

HEAS Data Platform · 材料科学计算数据库

Y6S8Cl

Alexandria ALEX

Alex-ID: agm072118775 · 空间群: P-1 (#2)

基础信息

化学式
Y6S8Cl
Alex-ID
agm072118775
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
393.88
ų
晶胞参数 a
6.7184
Å
晶胞参数 b
6.9688
Å
晶胞参数 c
8.9393
Å
α 角
73.19
°
β 角
81.48
°
γ 角
81.63
°

组成

元素组成(原子分数)
组成信息
化学式
Y6S8Cl
Y
6.00 · 40.0%
S
8.00 · 53.3%
Cl
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-2.4492
eV/atom
校正后总能量
-109.7893
eV
原始总能量
-104.4816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1308
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_243_spg2

分解产物

YSCl Y3S4 Y2S3

计算时间

2024-10-07 08:35:16.784485

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: agm072118775).

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 agm072118775
data_agm072118775
_cell_length_a     6.71836
_cell_length_b     6.96876
_cell_length_c     8.93933
_cell_angle_alpha  73.18804
_cell_angle_beta   81.48188
_cell_angle_gamma  81.63187
_cell_volume       393.88189
_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
  Y1 Y 0.55407 0.29259 0.39604 1.00000
  Y2 Y 0.87750 0.95881 0.71526 1.00000
  Y3 Y 0.22746 0.60520 0.06703 1.00000
  Y4 Y 0.44593 0.70741 0.60396 1.00000
  Y5 Y 0.12250 0.04119 0.28474 1.00000
  Y6 Y 0.77254 0.39480 0.93297 1.00000
  S1 S 0.33368 0.66685 0.33199 1.00000
  S2 S 0.66632 0.33315 0.66801 1.00000
  S3 S 0.77111 0.91435 0.45155 1.00000
  S4 S 0.44243 0.24143 0.12346 1.00000
  S5 S 0.10122 0.58586 0.79297 1.00000
  S6 S 0.22889 0.08565 0.54845 1.00000
  S7 S 0.55757 0.75857 0.87654 1.00000
  S8 S 0.89878 0.41414 0.20703 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
获取直接链接