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Dy2S2Cl

Alexandria ALEX

Alex-ID: agm005962491 · 空间群: I4/mmm (#139)

基础信息

化学式
Dy2S2Cl
Alex-ID
agm005962491
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
246.77
ų
晶胞参数 a
3.8781
Å
晶胞参数 b
10.2202
Å
晶胞参数 c
7.7839
Å
α 角
55.29
°
β 角
90.01
°
γ 角
79.06
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2S2Cl
Dy
4.00 · 40.0%
S
4.00 · 40.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-2.4781
eV/atom
校正后总能量
-62.2130
eV
原始总能量
-59.5591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3008
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_723_spg44

分解产物

Dy5S6 DyCl3

计算时间

2023-08-05 20:05:36.270032

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: agm005962491).

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 agm005962491
data_agm005962491
_cell_length_a     3.87813
_cell_length_b     10.22022
_cell_length_c     7.78389
_cell_angle_alpha  55.29204
_cell_angle_beta   90.00778
_cell_angle_gamma  79.06118
_cell_volume       246.76548
_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 0.16170 0.67659 0.99294 1.00000
  Dy2 Dy 0.83813 0.32343 0.50704 1.00000
  Dy3 Dy 0.83830 0.32341 0.00706 1.00000
  Dy4 Dy 0.16187 0.67657 0.49296 1.00000
  S1 S 0.33285 0.33406 0.24908 1.00000
  S2 S 0.66706 0.66596 0.25090 1.00000
  S3 S 0.66715 0.66594 0.75092 1.00000
  S4 S 0.33294 0.33404 0.74910 1.00000
  Cl1 Cl 0.00044 0.99999 0.25001 1.00000
  Cl2 Cl 0.99956 0.00001 0.74999 1.00000
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