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DyEr3Mg

Alexandria ALEX

Alex-ID: agm005756965 · 空间群: C2/m (#12)

基础信息

化学式
DyEr3Mg
Alex-ID
agm005756965
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
294.36
ų
晶胞参数 a
3.5815
Å
晶胞参数 b
6.5874
Å
晶胞参数 c
12.9874
Å
α 角
86.76
°
β 角
90.02
°
γ 角
74.22
°

组成

元素组成(原子分数)
组成信息
化学式
DyEr3Mg
Dy
2.00 · 20.0%
Er
6.00 · 60.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0233
eV/atom
形成能
-0.0158
eV/atom
校正后总能量
-39.9318
eV
原始总能量
-39.9318
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
14.0229
总磁矩
0.0073
μB

其他信息

原型 ID

ABC3_4938_spg12

分解产物

DyErMg Er2Mg DyEr15

计算时间

2023-07-07 19:28:43.889607

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: agm005756965).

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 agm005756965
data_agm005756965
_cell_length_a     3.58154
_cell_length_b     6.58736
_cell_length_c     12.98741
_cell_angle_alpha  86.76427
_cell_angle_beta   90.01508
_cell_angle_gamma  74.22186
_cell_volume       294.35654
_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 0.23555 0.52929 0.76831 1.00000
  Dy2 Dy 0.76445 0.47071 0.23169 1.00000
  Er1 Er 0.15174 0.69645 0.43175 1.00000
  Er2 Er 0.36662 0.26698 0.02042 1.00000
  Er3 Er 0.03286 0.93355 0.18757 1.00000
  Er4 Er 0.84826 0.30355 0.56825 1.00000
  Er5 Er 0.96714 0.06645 0.81243 1.00000
  Er6 Er 0.63338 0.73302 0.97958 1.00000
  Mg1 Mg 0.56561 0.86987 0.62080 1.00000
  Mg2 Mg 0.43439 0.13013 0.37920 1.00000
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