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DyHo2Er4Sc

Alexandria ALEX

Alex-ID: agm004863565 · 空间群: P4/mmm (#123)

基础信息

化学式
DyHo2Er4Sc
Alex-ID
agm004863565
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
239.39
ų
晶胞参数 a
4.9271
Å
晶胞参数 b
4.9290
Å
晶胞参数 c
11.0192
Å
α 角
63.45
°
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
DyHo2Er4Sc
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Er
4.00 · 50.0%
Sc
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
0.0337
eV/atom
校正后总能量
-38.0742
eV
原始总能量
-38.0742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
11.8195
总磁矩
0.0014
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Dy3(Ho2Er)2 Dy5Ho HoEr5 HoErSc4

计算时间

2023-01-29 03:23:40.988808

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: agm004863565).

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 agm004863565
data_agm004863565
_cell_length_a     4.92715
_cell_length_b     4.92896
_cell_length_c     11.01918
_cell_angle_alpha  63.45141
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99965
_cell_volume       239.39119
_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
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.75443 0.74542 1.00000
  Er2 Er 1.00000 0.24557 0.25457 1.00000
  Er3 Er 0.50000 0.74559 0.25452 1.00000
  Er4 Er 0.50000 0.25441 0.74548 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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