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Dy4ErTmSc2

Alexandria ALEX

Alex-ID: agm004863391 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Dy4ErTmSc2
Alex-ID
agm004863391
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
236.13
ų
晶胞参数 a
5.6366
Å
晶胞参数 b
5.6337
Å
晶胞参数 c
9.3268
Å
α 角
52.87
°
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
Dy4ErTmSc2
Dy
4.00 · 50.0%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%
Sc
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
0.1208
eV/atom
校正后总能量
-39.1456
eV
原始总能量
-39.1456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
16.3262
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D4_268_spg115

分解产物

Dy7Er2 Dy5Tm ErTm5 Sc

计算时间

2022-07-19 18:46:14.934349

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: agm004863391).

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 agm004863391
data_agm004863391
_cell_length_a     5.63660
_cell_length_b     5.63368
_cell_length_c     9.32679
_cell_angle_alpha  52.87095
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99955
_cell_volume       236.13036
_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 0.75128 0.74891 1.00000
  Dy2 Dy 1.00000 0.24872 0.25109 1.00000
  Dy3 Dy 0.50000 0.74891 0.25123 1.00000
  Dy4 Dy 0.50000 0.25110 0.74877 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
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