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SmErGa

Alexandria ALEX

Alex-ID: agm005683255 · 空间群: P2_1/m (#11)

基础信息

化学式
SmErGa
Alex-ID
agm005683255
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
484.85
ų
晶胞参数 a
4.5271
Å
晶胞参数 b
7.9702
Å
晶胞参数 c
13.4388
Å
α 角
89.25
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmErGa
Sm
6.00 · 33.3%
Er
6.00 · 33.3%
Ga
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-0.4050
eV/atom
校正后总能量
-81.1848
eV
原始总能量
-81.1848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
20.3264
总磁矩
4.2334
μB

其他信息

原型 ID

ABC_9347_spg11

分解产物

Sm2ErGa2 Er3Ga2 Sm

计算时间

2023-06-17 11:26:26.821937

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: agm005683255).

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 agm005683255
data_agm005683255
_cell_length_a     4.52705
_cell_length_b     7.97024
_cell_length_c     13.43876
_cell_angle_alpha  89.24540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.85137
_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 0.75000 0.52689 0.38666 1.00000
  Sm2 Sm 0.25000 0.97580 0.71462 1.00000
  Sm3 Sm 0.75000 0.02420 0.28538 1.00000
  Sm4 Sm 0.75000 0.64083 0.08110 1.00000
  Sm5 Sm 0.25000 0.47311 0.61334 1.00000
  Sm6 Sm 0.25000 0.35917 0.91890 1.00000
  Er1 Er 0.25000 0.98041 0.09207 1.00000
  Er2 Er 0.25000 0.85322 0.45309 1.00000
  Er3 Er 0.75000 0.63499 0.78803 1.00000
  Er4 Er 0.75000 0.14678 0.54691 1.00000
  Er5 Er 0.25000 0.36501 0.21197 1.00000
  Er6 Er 0.75000 0.01959 0.90793 1.00000
  Ga1 Ga 0.25000 0.75465 0.91574 1.00000
  Ga2 Ga 0.75000 0.27574 0.74963 1.00000
  Ga3 Ga 0.75000 0.76589 0.58178 1.00000
  Ga4 Ga 0.75000 0.24535 0.08426 1.00000
  Ga5 Ga 0.25000 0.23411 0.41822 1.00000
  Ga6 Ga 0.25000 0.72426 0.25037 1.00000
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