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DyY3(ErS3)2

Alexandria ALEX

Alex-ID: agm040207809 · 空间群: C2/m (#12)

基础信息

化学式
DyY3(ErS3)2
Alex-ID
agm040207809
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
251.27
ų
晶胞参数 a
8.7098
Å
晶胞参数 b
8.7098
Å
晶胞参数 c
7.8027
Å
α 角
77.05
°
β 角
102.95
°
γ 角
154.14
°

组成

元素组成(原子分数)
组成信息
化学式
DyY3(ErS3)2
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
Er
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-2.3168
eV/atom
校正后总能量
-85.6852
eV
原始总能量
-81.7045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
5.6584
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Y4ErS5 DyY4S5 DyEr4S5

计算时间

2025-01-22 01:34:42

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: agm040207809).

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 agm040207809
data_agm040207809
_cell_length_a     8.70981
_cell_length_b     8.70981
_cell_length_c     7.80265
_cell_angle_alpha  77.04595
_cell_angle_beta   102.95405
_cell_angle_gamma  154.13796
_cell_volume       251.27446
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83436 0.16564 0.16668 1.00000
  Y3 Y 0.16564 0.83436 0.83332 1.00000
  Er1 Er 0.16647 0.83353 0.33297 1.00000
  Er2 Er 0.83353 0.16647 0.66703 1.00000
  S1 S 0.66765 0.33235 0.58045 1.00000
  S2 S 0.33278 0.66722 0.91276 1.00000
  S3 S 0.33235 0.66765 0.41955 1.00000
  S4 S 0.99838 0.00162 0.74833 1.00000
  S5 S 0.00162 0.99838 0.25167 1.00000
  S6 S 0.66722 0.33278 0.08724 1.00000
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