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Ce2Dy3HoSe6

Alexandria ALEX

Alex-ID: agm034211154 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Dy3HoSe6
Alex-ID
agm034211154
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
295.49
ų
晶胞参数 a
9.2182
Å
晶胞参数 b
9.2182
Å
晶胞参数 c
8.2584
Å
α 角
76.54
°
β 角
103.46
°
γ 角
154.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Dy3HoSe6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-1.7735
eV/atom
校正后总能量
-72.4835
eV
原始总能量
-72.4835
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
14.3746
总磁矩
1.9301
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

CeDy4Se5 Ce2Ho3Se5 Ce2Dy3Se5

计算时间

2024-12-12 01:23:38

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: agm034211154).

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 agm034211154
data_agm034211154
_cell_length_a     9.21819
_cell_length_b     9.21819
_cell_length_c     8.25844
_cell_angle_alpha  76.54248
_cell_angle_beta   103.45752
_cell_angle_gamma  154.30369
_cell_volume       295.48882
_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
  Ce1 Ce 0.83197 0.16803 0.16399 1.00000
  Ce2 Ce 0.16803 0.83197 0.83601 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16784 0.83216 0.33288 1.00000
  Dy3 Dy 0.83216 0.16784 0.66712 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33719 0.66281 0.91021 1.00000
  Se2 Se 0.66580 0.33420 0.57567 1.00000
  Se3 Se 0.66281 0.33719 0.08979 1.00000
  Se4 Se 0.99753 0.00247 0.74959 1.00000
  Se5 Se 0.00247 0.99753 0.25041 1.00000
  Se6 Se 0.33420 0.66580 0.42433 1.00000
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