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Dy2Er9Sc

Alexandria ALEX

Alex-ID: agm005877704 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Dy2Er9Sc
Alex-ID
agm005877704
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
361.82
ų
晶胞参数 a
4.9439
Å
晶胞参数 b
4.9439
Å
晶胞参数 c
14.8035
Å
α 角
90.00
°
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
Dy2Er9Sc
Dy
2.00 · 16.7%
Er
9.00 · 75.0%
Sc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0348
eV/atom
形成能
0.0308
eV/atom
校正后总能量
-56.2352
eV
原始总能量
-56.2352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
17.6242
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

Dy5Er4 DyEr5 Sc

计算时间

2023-07-24 14:04:12.933064

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: agm005877704).

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 agm005877704
data_agm005877704
_cell_length_a     4.94387
_cell_length_b     4.94386
_cell_length_c     14.80350
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.82419
_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 0.00000 1.00000 0.33177 1.00000
  Dy2 Dy 0.00000 0.00000 0.66822 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.33091 1.00000
  Er3 Er 0.50000 0.50000 0.66909 1.00000
  Er4 Er 0.50000 1.00000 0.16244 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.50000 0.00000 0.83756 1.00000
  Er7 Er 0.00000 0.50000 0.16244 1.00000
  Er8 Er 0.00000 0.50000 0.50000 1.00000
  Er9 Er 0.00000 0.50000 0.83756 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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