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Sm2Er4Mg

Alexandria ALEX

Alex-ID: agm017155636 · 空间群: I4/mmm (#139)

基础信息

化学式
Sm2Er4Mg
Alex-ID
agm017155636
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
213.37
ų
晶胞参数 a
3.5406
Å
晶胞参数 b
3.5406
Å
晶胞参数 c
17.2031
Å
α 角
84.11
°
β 角
95.89
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Er4Mg
Sm
2.00 · 28.6%
Er
4.00 · 57.1%
Mg
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-0.0054
eV/atom
校正后总能量
-29.3310
eV
原始总能量
-29.3310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
9.3997
总磁矩
0.0009
μB

其他信息

原型 ID

AB2C4_2510_spg71

分解产物

SmEr8 Sm2Er7 SmMg

计算时间

2025-06-24 22:18:48

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: agm017155636).

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 agm017155636
data_agm017155636
_cell_length_a     3.54063
_cell_length_b     3.54063
_cell_length_c     17.20313
_cell_angle_alpha  84.10726
_cell_angle_beta   95.89274
_cell_angle_gamma  89.98033
_cell_volume       213.37356
_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 0.93197 0.06803 0.86492 1.00000
  Sm2 Sm 0.06803 0.93197 0.13508 1.00000
  Er1 Er 0.78575 0.21425 0.57205 1.00000
  Er2 Er 0.21425 0.78575 0.42795 1.00000
  Er3 Er 0.64166 0.35834 0.28227 1.00000
  Er4 Er 0.35834 0.64166 0.71773 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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