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Pm4Dy9Er11

Alexandria ALEX

Alex-ID: agm005753201 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pm4Dy9Er11
Alex-ID
agm005753201
元素数
3
位点数
24
空间群
Cmmm (#65)
晶系
orthorhombic
体积
761.58
ų
晶胞参数 a
3.6728
Å
晶胞参数 b
14.9939
Å
晶胞参数 c
14.9939
Å
α 角
112.73
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm4Dy9Er11
Pm
4.00 · 16.7%
Dy
9.00 · 37.5%
Er
11.00 · 45.8%

能量与稳定性

凸包上方能量
0.0627
eV/atom
形成能
0.0566
eV/atom
校正后总能量
-109.2697
eV
原始总能量
-109.2697
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
29.7954
总磁矩
0.0080
μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

Dy7Er2 Pm2Dy5Er2 PmDyEr4

计算时间

2023-07-11 05:25:16.289623

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: agm005753201).

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 agm005753201
data_agm005753201
_cell_length_a     3.67284
_cell_length_b     14.99392
_cell_length_c     14.99392
_cell_angle_alpha  112.73254
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.57687
_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 0.50000 0.55385 0.75451 1.00000
  Pm2 Pm 0.50000 0.44615 0.24549 1.00000
  Pm3 Pm 0.50000 0.75451 0.55385 1.00000
  Pm4 Pm 0.50000 0.24549 0.44615 1.00000
  Dy1 Dy 0.50000 0.63381 0.16219 1.00000
  Dy2 Dy 0.50000 0.36619 0.83781 1.00000
  Dy3 Dy 0.50000 0.16219 0.63381 1.00000
  Dy4 Dy 0.50000 0.83781 0.36619 1.00000
  Dy5 Dy 0.50000 0.78779 0.93369 1.00000
  Dy6 Dy 0.50000 0.21221 0.06631 1.00000
  Dy7 Dy 0.50000 0.93369 0.78779 1.00000
  Dy8 Dy 0.50000 0.06631 0.21221 1.00000
  Dy9 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.59265 0.95516 1.00000
  Er2 Er 0.00000 0.40735 0.04484 1.00000
  Er3 Er 0.00000 0.95516 0.59265 1.00000
  Er4 Er 0.00000 0.04484 0.40735 1.00000
  Er5 Er 0.00000 0.63564 0.36436 1.00000
  Er6 Er 0.00000 0.36436 0.63564 1.00000
  Er7 Er 0.00000 0.84079 0.15921 1.00000
  Er8 Er 0.00000 0.15921 0.84079 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.71272 0.71272 1.00000
  Er11 Er 0.00000 0.28728 0.28728 1.00000
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