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Pm2DyHo4Sc

Alexandria ALEX

Alex-ID: agm004863597 · 空间群: Imma (#74)

基础信息

化学式
Pm2DyHo4Sc
Alex-ID
agm004863597
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
514.61
ų
晶胞参数 a
9.3928
Å
晶胞参数 b
9.3928
Å
晶胞参数 c
11.6774
Å
α 角
128.43
°
β 角
128.43
°
γ 角
88.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2DyHo4Sc
Pm
4.00 · 25.0%
Dy
2.00 · 12.5%
Ho
8.00 · 50.0%
Sc
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4356
eV/atom
形成能
0.4306
eV/atom
校正后总能量
-70.6124
eV
原始总能量
-70.6124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
35.3092
总磁矩
5.0746
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

Pm3DyHo4 Pm2DyHo6 Pm3Dy5 Sc

计算时间

2022-07-20 05:48:06.519127

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: agm004863597).

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 agm004863597
data_agm004863597
_cell_length_a     9.39276
_cell_length_b     9.39276
_cell_length_c     11.67739
_cell_angle_alpha  128.42966
_cell_angle_beta   128.42975
_cell_angle_gamma  88.28958
_cell_volume       514.61008
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00001 1.00000
  Dy2 Dy 1.00000 0.50000 0.49999 1.00000
  Ho1 Ho 0.23617 0.76254 0.99916 1.00000
  Ho2 Ho 0.73745 0.26384 0.50084 1.00000
  Ho3 Ho 0.26254 0.73615 0.49916 1.00000
  Ho4 Ho 0.76385 0.23746 0.00084 1.00000
  Ho5 Ho 0.75033 0.74847 0.98454 1.00000
  Ho6 Ho 0.75153 0.74967 0.51546 1.00000
  Ho7 Ho 0.24847 0.25033 0.48454 1.00000
  Ho8 Ho 0.24967 0.25153 0.01546 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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