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DyICl2

Alexandria ALEX

Alex-ID: agm005723080 · 空间群: Cc (#9)

基础信息

化学式
DyICl2
Alex-ID
agm005723080
元素数
3
位点数
8
空间群
Cc (#9)
晶系
monoclinic
体积
302.57
ų
晶胞参数 a
7.1606
Å
晶胞参数 b
7.1606
Å
晶胞参数 c
7.6471
Å
α 角
109.45
°
β 角
109.45
°
γ 角
109.31
°

组成

元素组成(原子分数)
组成信息
化学式
DyICl2
Dy
2.00 · 25.0%
I
2.00 · 25.0%
Cl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-2.2579
eV/atom
校正后总能量
-35.3865
eV
原始总能量
-35.3865
eV

电子结构

间接带隙
3.5399
eV
直接带隙
3.5399
eV
费米能级态密度
0.0000
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2_405_spg9

分解产物

DyI3 DyCl3

计算时间

2023-07-11 21:37:04.897138

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: agm005723080).

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 agm005723080
data_agm005723080
_cell_length_a     7.16062
_cell_length_b     7.16062
_cell_length_c     7.64709
_cell_angle_alpha  109.45242
_cell_angle_beta   109.45241
_cell_angle_gamma  109.31137
_cell_volume       302.57210
_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 0.11765 0.43253 0.41830 1.00000
  Dy2 Dy 0.43253 0.11765 0.91830 1.00000
  I1 I 0.56668 0.86546 0.61923 1.00000
  I2 I 0.86546 0.56668 0.11923 1.00000
  Cl1 Cl 0.24272 0.24244 0.64809 1.00000
  Cl2 Cl 0.69793 0.08228 0.22812 1.00000
  Cl3 Cl 0.24244 0.24272 0.14809 1.00000
  Cl4 Cl 0.08228 0.69793 0.72812 1.00000
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