导航

HEAS Data Platform · 材料科学计算数据库

Yb(HoS2)2

Alexandria ALEX

Alex-ID: agm003214101 · 空间群: I-42d (#122)

基础信息

化学式
Yb(HoS2)2
Alex-ID
agm003214101
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
288.34
ų
晶胞参数 a
7.2085
Å
晶胞参数 b
7.2085
Å
晶胞参数 c
7.2085
Å
α 角
109.42
°
β 角
109.42
°
γ 角
109.57
°

组成

元素组成(原子分数)
组成信息
化学式
Yb(HoS2)2
Yb
2.00 · 14.3%
Ho
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-2.4502
eV/atom
校正后总能量
-88.6882
eV
原始总能量
-83.3805
eV

电子结构

间接带隙
0.3800
eV
直接带隙
0.3879
eV
费米能级态密度
6.7161
总磁矩
0.4606
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Ho2S3 YbS

计算时间

2021-12-05 22:27:47.203064

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: agm003214101).

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 agm003214101
data_agm003214101
_cell_length_a     7.20847
_cell_length_b     7.20847
_cell_length_c     7.20847
_cell_angle_alpha  109.42144
_cell_angle_beta   109.42144
_cell_angle_gamma  109.57084
_cell_volume       288.34073
_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 0.25000 0.75000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.49799 0.87500 0.12299 1.00000
  Ho2 Ho 0.75201 0.37500 0.87701 1.00000
  Ho3 Ho 0.12500 0.24799 0.62299 1.00000
  Ho4 Ho 0.62500 0.50201 0.37701 1.00000
  S1 S 0.01325 0.61946 0.74991 1.00000
  S2 S 0.86946 0.76325 0.24991 1.00000
  S3 S 0.38054 0.13045 0.39378 1.00000
  S4 S 0.73666 0.98675 0.60622 1.00000
  S5 S 0.86955 0.26334 0.25009 1.00000
  S6 S 0.38045 0.13054 0.89378 1.00000
  S7 S 0.23675 0.48666 0.10622 1.00000
  S8 S 0.51334 0.61955 0.75009 1.00000
获取直接链接