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Sm3Er4

Alexandria ALEX

Alex-ID: agm012661024 · 空间群: R-3m (#166)

基础信息

化学式
Sm3Er4
Alex-ID
agm012661024
元素数
2
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
226.28
ų
晶胞参数 a
19.8006
Å
晶胞参数 b
19.8006
Å
晶胞参数 c
19.8006
Å
α 角
10.56
°
β 角
10.56
°
γ 角
10.56
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Er4
Sm
3.00 · 42.9%
Er
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0344
eV/atom
形成能
0.0303
eV/atom
校正后总能量
-32.2097
eV
原始总能量
-32.2097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
12.6146
总磁矩
0.0106
μB

其他信息

原型 ID

A3B4_11_spg164

分解产物

SmEr2 Sm

计算时间

2025-05-09 05:22:54

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: agm012661024).

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 agm012661024
data_agm012661024
_cell_length_a     19.80061
_cell_length_b     19.80061
_cell_length_c     19.80061
_cell_angle_alpha  10.55632
_cell_angle_beta   10.55632
_cell_angle_gamma  10.55632
_cell_volume       226.28369
_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 0.09563 0.09563 0.09563 1.00000
  Sm2 Sm 0.90437 0.90437 0.90437 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.18975 0.18975 0.18975 1.00000
  Er2 Er 0.71464 0.71464 0.71464 1.00000
  Er3 Er 0.28536 0.28536 0.28536 1.00000
  Er4 Er 0.81025 0.81025 0.81025 1.00000
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