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Dy2Ho2Se5

Alexandria ALEX

Alex-ID: agm009798232 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Ho2Se5
Alex-ID
agm009798232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
236.66
ų
晶胞参数 a
7.0150
Å
晶胞参数 b
7.0150
Å
晶胞参数 c
9.9960
Å
α 角
61.39
°
β 角
61.39
°
γ 角
33.76
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Ho2Se5
Dy
2.00 · 22.2%
Ho
2.00 · 22.2%
Se
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-1.8400
eV/atom
校正后总能量
-52.3771
eV
原始总能量
-52.3771
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0243
eV
费米能级态密度
3.4734
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_507_spg2

分解产物

Dy2(HoSe2)3 Ho3Se4 Dy5Se6

计算时间

2024-04-23 23:10:50.534350

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: agm009798232).

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 agm009798232
data_agm009798232
_cell_length_a     7.01501
_cell_length_b     7.01501
_cell_length_c     9.99597
_cell_angle_alpha  61.39482
_cell_angle_beta   61.39482
_cell_angle_gamma  33.75540
_cell_volume       236.65696
_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 0.79527 0.79527 0.30652 1.00000
  Dy2 Dy 0.20473 0.20473 0.69348 1.00000
  Ho1 Ho 0.59862 0.59862 0.10176 1.00000
  Ho2 Ho 0.40138 0.40138 0.89824 1.00000
  Se1 Se 0.60019 0.60019 0.60354 1.00000
  Se2 Se 0.39981 0.39981 0.39646 1.00000
  Se3 Se 0.80335 0.80335 0.79822 1.00000
  Se4 Se 0.19665 0.19665 0.20178 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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