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Eu(YS2)2

Alexandria ALEX

Alex-ID: agm005271035 · 空间群: I-42d (#122)

基础信息

化学式
Eu(YS2)2
Alex-ID
agm005271035
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
302.68
ų
晶胞参数 a
7.3260
Å
晶胞参数 b
7.3260
Å
晶胞参数 c
7.3260
Å
α 角
109.33
°
β 角
109.33
°
γ 角
109.75
°

组成

元素组成(原子分数)
组成信息
化学式
Eu(YS2)2
Eu
2.00 · 14.3%
Y
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-2.4562
eV/atom
校正后总能量
-113.8074
eV
原始总能量
-108.4997
eV

电子结构

间接带隙
0.2718
eV
直接带隙
0.2773
eV
费米能级态密度
10.1447
总磁矩
14.0014
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Y2S3 EuS

计算时间

2023-05-06 21:02:29.771355

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: agm005271035).

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 agm005271035
data_agm005271035
_cell_length_a     7.32605
_cell_length_b     7.32605
_cell_length_c     7.32605
_cell_angle_alpha  109.32990
_cell_angle_beta   109.32990
_cell_angle_gamma  109.75423
_cell_volume       302.67706
_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
  Eu1 Eu 0.75000 0.25000 0.50000 1.00000
  Eu2 Eu 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.62500 0.75278 0.62778 1.00000
  Y2 Y 0.24722 0.87500 0.87222 1.00000
  Y3 Y 0.12500 0.99722 0.37222 1.00000
  Y4 Y 0.00278 0.37500 0.12778 1.00000
  S1 S 0.88647 0.63403 0.39829 1.00000
  S2 S 0.88403 0.63647 0.89829 1.00000
  S3 S 0.36597 0.76426 0.25244 1.00000
  S4 S 0.73818 0.98574 0.10171 1.00000
  S5 S 0.01426 0.11597 0.75244 1.00000
  S6 S 0.36353 0.26182 0.24756 1.00000
  S7 S 0.51182 0.11353 0.74756 1.00000
  S8 S 0.23574 0.48818 0.60171 1.00000
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