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Dy2Er2Mg15

Alexandria ALEX

Alex-ID: agm003303173 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy2Er2Mg15
Alex-ID
agm003303173
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
480.45
ų
晶胞参数 a
7.8904
Å
晶胞参数 b
7.8904
Å
晶胞参数 c
7.8904
Å
α 角
82.78
°
β 角
82.78
°
γ 角
82.78
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2Er2Mg15
Dy
2.00 · 10.5%
Er
2.00 · 10.5%
Mg
15.00 · 78.9%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
0.0323
eV/atom
校正后总能量
-41.6393
eV
原始总能量
-41.6393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
13.8103
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_1_spg166

分解产物

ErMg7 ErMg3 DyMg3

计算时间

2022-01-18 00:48:04.749893

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: agm003303173).

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 agm003303173
data_agm003303173
_cell_length_a     7.89037
_cell_length_b     7.89037
_cell_length_c     7.89037
_cell_angle_alpha  82.77599
_cell_angle_beta   82.77599
_cell_angle_gamma  82.77599
_cell_volume       480.44513
_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 0.32786 0.32786 0.32786 1.00000
  Dy2 Dy 0.67214 0.67214 0.67214 1.00000
  Er1 Er 0.10042 0.10042 0.10042 1.00000
  Er2 Er 0.89958 0.89958 0.89958 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.70108 0.29892 1.00000
  Mg5 Mg 0.70108 0.29892 0.00000 1.00000
  Mg6 Mg 0.29892 0.00000 0.70108 1.00000
  Mg7 Mg 0.29892 0.70108 0.00000 1.00000
  Mg8 Mg 0.70108 0.00000 0.29892 1.00000
  Mg9 Mg 0.00000 0.29892 0.70108 1.00000
  Mg10 Mg 0.15642 0.64220 0.64220 1.00000
  Mg11 Mg 0.64220 0.64220 0.15642 1.00000
  Mg12 Mg 0.64220 0.15642 0.64220 1.00000
  Mg13 Mg 0.84358 0.35780 0.35780 1.00000
  Mg14 Mg 0.35780 0.35780 0.84358 1.00000
  Mg15 Mg 0.35780 0.84358 0.35780 1.00000
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