导航

HEAS Data Platform · 材料科学计算数据库

Dy(HoMg)3

Alexandria ALEX

Alex-ID: agm005993398 · 空间群: Cmmm (#65)

基础信息

化学式
Dy(HoMg)3
Alex-ID
agm005993398
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
408.46
ų
晶胞参数 a
7.7159
Å
晶胞参数 b
7.7159
Å
晶胞参数 c
6.8689
Å
α 角
89.92
°
β 角
89.92
°
γ 角
92.77
°

组成

元素组成(原子分数)
组成信息
化学式
Dy(HoMg)3
Dy
2.00 · 14.3%
Ho
6.00 · 42.9%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1612
eV/atom
形成能
0.0896
eV/atom
校正后总能量
-44.9913
eV
原始总能量
-44.9913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
14.0208
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_610_spg65

分解产物

Ho2Mg DyHoMg2

计算时间

2023-08-07 20:40:52.531075

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: agm005993398).

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 agm005993398
data_agm005993398
_cell_length_a     7.71587
_cell_length_b     7.71587
_cell_length_c     6.86892
_cell_angle_alpha  89.92456
_cell_angle_beta   89.92456
_cell_angle_gamma  92.77429
_cell_volume       408.45820
_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 0.31256 0.31256 0.99816 1.00000
  Dy2 Dy 0.68744 0.68744 0.00184 1.00000
  Ho1 Ho 0.99993 0.99993 0.75416 1.00000
  Ho2 Ho 0.49943 0.00049 0.25238 1.00000
  Ho3 Ho 0.00049 0.49943 0.25238 1.00000
  Ho4 Ho 0.50057 0.99951 0.74762 1.00000
  Ho5 Ho 0.99951 0.50057 0.74762 1.00000
  Ho6 Ho 0.00007 0.00007 0.24584 1.00000
  Mg1 Mg 0.27150 0.27150 0.49932 1.00000
  Mg2 Mg 0.32634 0.67366 0.50000 1.00000
  Mg3 Mg 0.67366 0.32634 0.50000 1.00000
  Mg4 Mg 0.25473 0.74527 0.00000 1.00000
  Mg5 Mg 0.74527 0.25473 1.00000 1.00000
  Mg6 Mg 0.72850 0.72850 0.50068 1.00000
获取直接链接