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YS11

Alexandria ALEX

Alex-ID: agm066615971 · 空间群: P1 (#1)

基础信息

化学式
YS11
Alex-ID
agm066615971
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
373.18
ų
晶胞参数 a
4.0303
Å
晶胞参数 b
8.4028
Å
晶胞参数 c
11.0806
Å
α 角
93.35
°
β 角
94.52
°
γ 角
87.60
°

组成

元素组成(原子分数)
组成信息
化学式
YS11
Y
1.00 · 8.3%
S
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0147
eV/atom
形成能
-0.8877
eV/atom
校正后总能量
-62.5176
eV
原始总能量
-55.2195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1464
eV
费米能级态密度
4.6376
总磁矩
0.4822
μB

其他信息

原型 ID

AB11_162_spg1

分解产物

YS13 YS8

计算时间

2025-01-02 01:58:51

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: agm066615971).

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 agm066615971
data_agm066615971
_cell_length_a     4.03031
_cell_length_b     8.40276
_cell_length_c     11.08060
_cell_angle_alpha  93.35141
_cell_angle_beta   94.52161
_cell_angle_gamma  87.60002
_cell_volume       373.18324
_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 0.05758 0.97157 0.05164 1.00000
  S1 S 0.60178 0.82257 0.16878 1.00000
  S2 S 0.66867 0.55056 0.59299 1.00000
  S3 S 0.87636 0.50629 0.97433 1.00000
  S4 S 0.13521 0.39388 0.37616 1.00000
  S5 S 0.39865 0.24213 0.85165 1.00000
  S6 S 0.67647 0.33300 0.53837 1.00000
  S7 S 0.51430 0.00539 0.87063 1.00000
  S8 S 0.21570 0.31839 0.02234 1.00000
  S9 S 0.13777 0.67698 0.91217 1.00000
  S10 S 0.58907 0.06821 0.20940 1.00000
  S11 S 0.12843 0.61101 0.43154 1.00000
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