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PmDy12Ho5

Alexandria ALEX

Alex-ID: agm065827770 · 空间群: C2/m (#12)

基础信息

化学式
PmDy12Ho5
Alex-ID
agm065827770
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
564.89
ų
晶胞参数 a
6.1531
Å
晶胞参数 b
6.1531
Å
晶胞参数 c
17.3511
Å
α 角
86.62
°
β 角
93.38
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
PmDy12Ho5
Pm
1.00 · 5.6%
Dy
12.00 · 66.7%
Ho
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
0.0090
eV/atom
校正后总能量
-82.7256
eV
原始总能量
-82.7256
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
21.6233
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C12_18_spg12

分解产物

Dy5Ho Pm2DyHo6 Pm3Dy5

计算时间

2025-03-07 05:44:55

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: agm065827770).

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 agm065827770
data_agm065827770
_cell_length_a     6.15309
_cell_length_b     6.15309
_cell_length_c     17.35111
_cell_angle_alpha  86.61814
_cell_angle_beta   93.38186
_cell_angle_gamma  59.99238
_cell_volume       564.89315
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.22108 0.77892 0.66555 1.00000
  Dy2 Dy 0.77892 0.22108 0.33445 1.00000
  Dy3 Dy 0.39058 0.60942 0.16841 1.00000
  Dy4 Dy 0.60942 0.39058 0.83159 1.00000
  Dy5 Dy 0.05666 0.27709 0.16843 1.00000
  Dy6 Dy 0.27709 0.05666 0.83157 1.00000
  Dy7 Dy 0.72291 0.94334 0.16843 1.00000
  Dy8 Dy 0.94334 0.72291 0.83157 1.00000
  Dy9 Dy 0.11199 0.55495 0.33444 1.00000
  Dy10 Dy 0.44505 0.88801 0.33444 1.00000
  Dy11 Dy 0.55495 0.11199 0.66556 1.00000
  Dy12 Dy 0.88801 0.44505 0.66556 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16667 0.16667 0.50000 1.00000
  Ho3 Ho 0.83333 0.83333 0.50000 1.00000
  Ho4 Ho 0.66672 0.66672 0.00000 1.00000
  Ho5 Ho 0.33328 0.33328 0.00000 1.00000
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