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DyS5

Alexandria ALEX

Alex-ID: agm018069873 · 空间群: C2/m (#12)

基础信息

化学式
DyS5
Alex-ID
agm018069873
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
339.86
ų
晶胞参数 a
7.8066
Å
晶胞参数 b
7.8066
Å
晶胞参数 c
7.2005
Å
α 角
77.04
°
β 角
102.96
°
γ 角
60.05
°

组成

元素组成(原子分数)
组成信息
化学式
DyS5
Dy
2.00 · 16.7%
S
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0654
eV/atom
形成能
-1.2767
eV/atom
校正后总能量
-65.8018
eV
原始总能量
-59.1672
eV

电子结构

间接带隙
0.4049
eV
直接带隙
0.4459
eV
费米能级态密度
-0.4453
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_1795_spg2

分解产物

Dy10S19 DyS9

计算时间

2025-01-29 14:33:56

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: agm018069873).

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 agm018069873
data_agm018069873
_cell_length_a     7.80661
_cell_length_b     7.80661
_cell_length_c     7.20045
_cell_angle_alpha  77.03739
_cell_angle_beta   102.96261
_cell_angle_gamma  60.04756
_cell_volume       339.86135
_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 0.00229 0.33280 0.95883 1.00000
  Dy2 Dy 0.66720 0.99771 0.95883 1.00000
  S1 S 0.68278 0.31722 0.69432 1.00000
  S2 S 0.06988 0.93012 0.99799 1.00000
  S3 S 0.50793 0.83840 0.45887 1.00000
  S4 S 0.16160 0.49207 0.45887 1.00000
  S5 S 0.98676 0.01324 0.22327 1.00000
  S6 S 0.59970 0.40030 0.91961 1.00000
  S7 S 0.43756 0.09133 0.20937 1.00000
  S8 S 0.90867 0.56244 0.20937 1.00000
  S9 S 0.76088 0.76807 0.70831 1.00000
  S10 S 0.23193 0.23912 0.70831 1.00000
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