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Ce2Dy5Ho4

Alexandria ALEX

Alex-ID: agm005676934 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Dy5Ho4
Alex-ID
agm005676934
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
345.10
ų
晶胞参数 a
3.4633
Å
晶胞参数 b
11.4882
Å
晶胞参数 c
8.8654
Å
α 角
94.07
°
β 角
101.21
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Dy5Ho4
Ce
2.00 · 18.2%
Dy
5.00 · 45.5%
Ho
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
0.1003
eV/atom
校正后总能量
-52.0977
eV
原始总能量
-52.0977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
19.7730
总磁矩
1.4990
μB

其他信息

原型 ID

A2B4C5_643_spg12

分解产物

Dy5Ho Dy2Ho7 Ce

计算时间

2023-06-24 08:05:26.402512

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: agm005676934).

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 agm005676934
data_agm005676934
_cell_length_a     3.46333
_cell_length_b     11.48816
_cell_length_c     8.86542
_cell_angle_alpha  94.07424
_cell_angle_beta   101.20967
_cell_angle_gamma  89.93358
_cell_volume       345.09823
_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 0.71994 0.35967 0.43981 1.00000
  Ce2 Ce 0.28006 0.64033 0.56019 1.00000
  Dy1 Dy 0.90272 0.46480 0.80565 1.00000
  Dy2 Dy 0.09728 0.53520 0.19435 1.00000
  Dy3 Dy 0.82309 0.92936 0.64607 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.17691 0.07064 0.35393 1.00000
  Ho1 Ho 0.35918 0.20323 0.71813 1.00000
  Ho2 Ho 0.96642 0.74203 0.93259 1.00000
  Ho3 Ho 0.64082 0.79677 0.28187 1.00000
  Ho4 Ho 0.03358 0.25797 0.06741 1.00000
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