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SmY3

Alexandria ALEX

Alex-ID: agm008024107 · 空间群: Pnma (#62)

基础信息

化学式
SmY3
Alex-ID
agm008024107
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
521.81
ų
晶胞参数 a
6.2378
Å
晶胞参数 b
7.2063
Å
晶胞参数 c
11.6083
Å
α 角
90.00
°
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
SmY3
Sm
4.00 · 25.0%
Y
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
0.0098
eV/atom
校正后总能量
-96.2942
eV
原始总能量
-96.2942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
23.7428
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_300_spg127

分解产物

Sm2Y7 SmY2

计算时间

2025-03-13 02:56:39

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: agm008024107).

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 agm008024107
data_agm008024107
_cell_length_a     6.23778
_cell_length_b     7.20629
_cell_length_c     11.60831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.80847
_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 0.91629 0.37511 0.25000 1.00000
  Sm2 Sm 0.58371 0.87511 0.75000 1.00000
  Sm3 Sm 0.41629 0.12489 0.25000 1.00000
  Sm4 Sm 0.08371 0.62489 0.75000 1.00000
  Y1 Y 0.08282 0.12581 0.75000 1.00000
  Y2 Y 0.75033 0.62488 0.49973 1.00000
  Y3 Y 0.75033 0.62488 0.00027 1.00000
  Y4 Y 0.74967 0.12488 0.99973 1.00000
  Y5 Y 0.74967 0.12488 0.50027 1.00000
  Y6 Y 0.41718 0.62581 0.25000 1.00000
  Y7 Y 0.58282 0.37419 0.75000 1.00000
  Y8 Y 0.25033 0.87512 0.49973 1.00000
  Y9 Y 0.25033 0.87512 0.00027 1.00000
  Y10 Y 0.24967 0.37512 0.99973 1.00000
  Y11 Y 0.24967 0.37512 0.50027 1.00000
  Y12 Y 0.91718 0.87419 0.25000 1.00000
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