导航

HEAS Data Platform · 材料科学计算数据库

YbYCdS4

Alexandria ALEX

Alex-ID: agm005278779 · 空间群: Imma (#74)

基础信息

化学式
YbYCdS4
Alex-ID
agm005278779
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
358.06
ų
晶胞参数 a
7.9755
Å
晶胞参数 b
7.9755
Å
晶胞参数 c
7.9755
Å
α 角
120.50
°
β 角
119.74
°
γ 角
89.80
°

组成

元素组成(原子分数)
组成信息
化学式
YbYCdS4
Yb
2.00 · 14.3%
Y
2.00 · 14.3%
Cd
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0639
eV/atom
形成能
-1.8605
eV/atom
校正后总能量
-76.8921
eV
原始总能量
-71.5844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
27.2004
总磁矩
1.1688
μB

其他信息

原型 ID

ABCD4_651_spg74

分解产物

YbS2 Y2S3 YbS CdS

计算时间

2023-05-06 21:31:06.599039

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: agm005278779).

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 agm005278779
data_agm005278779
_cell_length_a     7.97552
_cell_length_b     7.97552
_cell_length_c     7.97552
_cell_angle_alpha  120.50247
_cell_angle_beta   119.73579
_cell_angle_gamma  89.79507
_cell_volume       358.05708
_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
  Yb1 Yb 0.00000 0.50000 0.00000 1.00000
  Yb2 Yb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62297 0.87297 0.75000 1.00000
  Cd2 Cd 0.37703 0.12703 0.25000 1.00000
  S1 S 0.22917 0.74229 0.48688 1.00000
  S2 S 0.75541 0.74229 0.01312 1.00000
  S3 S 0.75651 0.74273 0.48622 1.00000
  S4 S 0.75651 0.27029 0.01378 1.00000
  S5 S 0.77083 0.25771 0.51312 1.00000
  S6 S 0.24459 0.25771 0.98688 1.00000
  S7 S 0.24349 0.25727 0.51378 1.00000
  S8 S 0.24349 0.72971 0.98622 1.00000
获取直接链接