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Dy3CoNi

Alexandria ALEX

Alex-ID: agm005854792 · 空间群: Pmmn (#59)

基础信息

化学式
Dy3CoNi
Alex-ID
agm005854792
元素数
3
位点数
10
空间群
Pmmn (#59)
晶系
orthorhombic
体积
221.45
ų
晶胞参数 a
3.8389
Å
晶胞参数 b
6.2069
Å
晶胞参数 c
9.2939
Å
α 角
90.06
°
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
Dy3CoNi
Dy
6.00 · 60.0%
Co
2.00 · 20.0%
Ni
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0579
eV/atom
形成能
-0.2308
eV/atom
校正后总能量
-55.7457
eV
原始总能量
-55.7457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0425
eV
费米能级态密度
10.1259
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5788_spg59

分解产物

Dy5Co2 DyCo DyNi

计算时间

2023-07-03 11:07:31.666356

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: agm005854792).

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 agm005854792
data_agm005854792
_cell_length_a     3.83893
_cell_length_b     6.20690
_cell_length_c     9.29386
_cell_angle_alpha  90.05510
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99991
_cell_volume       221.45240
_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 0.25000 0.75708 0.55931 1.00000
  Dy2 Dy 0.25002 0.24757 0.75001 1.00000
  Dy3 Dy 0.25000 0.75730 0.94064 1.00000
  Dy4 Dy 0.75000 0.24293 0.44069 1.00000
  Dy5 Dy 0.75000 0.24270 0.05936 1.00000
  Dy6 Dy 0.74998 0.75243 0.24999 1.00000
  Co1 Co 0.24999 0.05703 0.24977 1.00000
  Co2 Co 0.75001 0.94297 0.75023 1.00000
  Ni1 Ni 0.75002 0.55916 0.74972 1.00000
  Ni2 Ni 0.24998 0.44084 0.25028 1.00000
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