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PmDy2YEr5

Alexandria ALEX

Alex-ID: agm005154449 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
PmDy2YEr5
Alex-ID
agm005154449
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
578.00
ų
晶胞参数 a
8.8988
Å
晶胞参数 b
8.8988
Å
晶胞参数 c
9.6369
Å
α 角
117.50
°
β 角
117.50
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmDy2YEr5
Pm
2.00 · 11.1%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%
Er
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2975
eV/atom
形成能
0.2909
eV/atom
校正后总能量
-81.2341
eV
原始总能量
-81.2341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.8824
总磁矩
0.0012
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Dy5Er4 PmDyEr4 Y5Er

计算时间

2023-01-19 21:21:48.217157

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: agm005154449).

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 agm005154449
data_agm005154449
_cell_length_a     8.89879
_cell_length_b     8.89879
_cell_length_c     9.63692
_cell_angle_alpha  117.49704
_cell_angle_beta   117.49704
_cell_angle_gamma  90.00000
_cell_volume       578.00004
_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 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.11241 0.38759 0.00000 1.00000
  Dy2 Dy 0.61241 0.11241 1.00000 1.00000
  Dy3 Dy 0.38759 0.88759 0.00000 1.00000
  Dy4 Dy 0.88759 0.61241 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92584 0.42584 0.26351 1.00000
  Er2 Er 0.66233 0.16233 0.73649 1.00000
  Er3 Er 0.07416 0.57416 0.73649 1.00000
  Er4 Er 0.16233 0.07416 0.73649 1.00000
  Er5 Er 0.57416 0.66233 0.73649 1.00000
  Er6 Er 0.83767 0.92584 0.26351 1.00000
  Er7 Er 0.42584 0.33767 0.26351 1.00000
  Er8 Er 0.33767 0.83767 0.26351 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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