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SmDyMg4Cu3

Alexandria ALEX

Alex-ID: agm085692201 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
SmDyMg4Cu3
Alex-ID
agm085692201
元素数
4
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
195.48
ų
晶胞参数 a
5.4994
Å
晶胞参数 b
5.4994
Å
晶胞参数 c
7.4635
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmDyMg4Cu3
Sm
1.00 · 11.1%
Dy
1.00 · 11.1%
Mg
4.00 · 44.4%
Cu
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1758
eV/atom
形成能
0.0120
eV/atom
校正后总能量
-28.0774
eV
原始总能量
-28.0774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.3697
总磁矩
-0.0007
μB

其他信息

原型 ID

ABC3D4_218_spg191

分解产物

DyMgCu4 SmMg2Cu Mg2Cu Dy2MgCu2

计算时间

2025-02-23 03:28:23

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: agm085692201).

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 agm085692201
data_agm085692201
_cell_length_a     5.49943
_cell_length_b     5.49943
_cell_length_c     7.46350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.48306
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33333 0.66667 0.79785 1.00000
  Mg2 Mg 0.66667 0.33333 0.20215 1.00000
  Mg3 Mg 0.66667 0.33333 0.79785 1.00000
  Mg4 Mg 0.33333 0.66667 0.20215 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
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