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Pr2Ho4ErSc

Alexandria ALEX

Alex-ID: agm004863301 · 空间群: Imma (#74)

基础信息

化学式
Pr2Ho4ErSc
Alex-ID
agm004863301
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
519.11
ų
晶胞参数 a
9.4199
Å
晶胞参数 b
9.4199
Å
晶胞参数 c
11.7379
Å
α 角
128.54
°
β 角
128.54
°
γ 角
88.08
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Ho4ErSc
Pr
4.00 · 25.0%
Ho
8.00 · 50.0%
Er
2.00 · 12.5%
Sc
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4293
eV/atom
形成能
0.4216
eV/atom
校正后总能量
-70.8066
eV
原始总能量
-70.8065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
35.5303
总磁矩
3.7170
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

Pr4HoEr2Sc Ho7Er2 PrHo8 HoErSc4

计算时间

2023-01-29 05:46:55.742968

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: agm004863301).

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 agm004863301
data_agm004863301
_cell_length_a     9.41992
_cell_length_b     9.41992
_cell_length_c     11.73789
_cell_angle_alpha  128.54098
_cell_angle_beta   128.54105
_cell_angle_gamma  88.08406
_cell_volume       519.10815
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.23437 0.76329 0.99836 1.00000
  Ho2 Ho 0.73671 0.26563 0.50164 1.00000
  Ho3 Ho 0.26329 0.73436 0.49836 1.00000
  Ho4 Ho 0.76564 0.23671 0.00164 1.00000
  Ho5 Ho 0.75236 0.74804 0.98362 1.00000
  Ho6 Ho 0.75196 0.74764 0.51639 1.00000
  Ho7 Ho 0.24804 0.25237 0.48361 1.00000
  Ho8 Ho 0.24763 0.25196 0.01639 1.00000
  Er1 Er 0.00000 0.50000 0.00001 1.00000
  Er2 Er 1.00000 0.50000 0.49999 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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