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Sm4Y3Er4

Alexandria ALEX

Alex-ID: agm005694178 · 空间群: Immm (#71)

基础信息

化学式
Sm4Y3Er4
Alex-ID
agm005694178
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
353.40
ų
晶胞参数 a
3.5690
Å
晶胞参数 b
5.0426
Å
晶胞参数 c
19.8779
Å
α 角
97.28
°
β 角
95.16
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4Y3Er4
Sm
4.00 · 36.4%
Y
3.00 · 27.3%
Er
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
0.0215
eV/atom
校正后总能量
-56.2978
eV
原始总能量
-56.2978
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
14.0593
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

Sm2Y Sm3(YEr2)2 Sm3(Y2Er)2

计算时间

2023-07-02 02:34:16.415851

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: agm005694178).

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 agm005694178
data_agm005694178
_cell_length_a     3.56899
_cell_length_b     5.04263
_cell_length_c     19.87791
_cell_angle_alpha  97.27839
_cell_angle_beta   95.15660
_cell_angle_gamma  90.00505
_cell_volume       353.40231
_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 0.54623 0.54562 0.09200 1.00000
  Sm2 Sm 0.45383 0.45444 0.90808 1.00000
  Sm3 Sm 0.81773 0.81777 0.63497 1.00000
  Sm4 Sm 0.18217 0.18222 0.36497 1.00000
  Y1 Y 0.63637 0.63599 0.27281 1.00000
  Y2 Y 0.36358 0.36401 0.72716 1.00000
  Y3 Y 0.00004 0.00004 0.00005 1.00000
  Er1 Er 0.09141 0.09079 0.18278 1.00000
  Er2 Er 0.27238 0.27241 0.54451 1.00000
  Er3 Er 0.72751 0.72759 0.45544 1.00000
  Er4 Er 0.90860 0.90925 0.81724 1.00000
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