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Sm2HoEr4

Alexandria ALEX

Alex-ID: agm044226741 · 空间群: R-3m (#166)

基础信息

化学式
Sm2HoEr4
Alex-ID
agm044226741
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
221.24
ų
晶胞参数 a
20.1723
Å
晶胞参数 b
20.1723
Å
晶胞参数 c
20.1723
Å
α 角
10.15
°
β 角
10.15
°
γ 角
10.15
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2HoEr4
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
0.0618
eV/atom
校正后总能量
-31.8443
eV
原始总能量
-31.8443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
16.5566
总磁矩
0.0049
μB

其他信息

原型 ID

AB2C4_493_spg164

分解产物

Sm2HoEr6 Sm2Er7 Sm3(HoEr2)2

计算时间

2025-05-08 17:39:31

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: agm044226741).

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 agm044226741
data_agm044226741
_cell_length_a     20.17231
_cell_length_b     20.17231
_cell_length_c     20.17231
_cell_angle_alpha  10.14749
_cell_angle_beta   10.14749
_cell_angle_gamma  10.14749
_cell_volume       221.23713
_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 0.57151 0.57151 0.57151 1.00000
  Sm2 Sm 0.42849 0.42849 0.42849 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85685 0.85685 0.85685 1.00000
  Er2 Er 0.71382 0.71382 0.71382 1.00000
  Er3 Er 0.28618 0.28618 0.28618 1.00000
  Er4 Er 0.14315 0.14315 0.14315 1.00000
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