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Dy2Er2Mg5

Alexandria ALEX

Alex-ID: agm009359213 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Er2Mg5
Alex-ID
agm009359213
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
240.56
ų
晶胞参数 a
6.3442
Å
晶胞参数 b
6.3442
Å
晶胞参数 c
11.3537
Å
α 角
73.19
°
β 角
73.19
°
γ 角
33.52
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Er2Mg5
Dy
2.00 · 22.2%
Er
2.00 · 22.2%
Mg
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-0.0036
eV/atom
校正后总能量
-26.3385
eV
原始总能量
-26.3385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
11.3486
总磁矩
0.2205
μB

其他信息

原型 ID

A2B2C5_1172_spg12

分解产物

DyErMg2 DyMg3 ErMg

计算时间

2024-05-04 12:35:11.657925

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: agm009359213).

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 agm009359213
data_agm009359213
_cell_length_a     6.34422
_cell_length_b     6.34422
_cell_length_c     11.35370
_cell_angle_alpha  73.18960
_cell_angle_beta   73.18960
_cell_angle_gamma  33.51786
_cell_volume       240.55615
_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 0.32051 0.32051 0.72432 1.00000
  Dy2 Dy 0.67949 0.67949 0.27568 1.00000
  Er1 Er 0.00721 0.00721 0.83222 1.00000
  Er2 Er 0.99279 0.99279 0.16778 1.00000
  Mg1 Mg 0.34281 0.34281 0.40481 1.00000
  Mg2 Mg 0.65719 0.65719 0.59519 1.00000
  Mg3 Mg 0.67035 0.67035 0.96015 1.00000
  Mg4 Mg 0.32965 0.32965 0.03985 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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