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SmY(CoNi)2

Alexandria ALEX

Alex-ID: agm005484387 · 空间群: Imm2 (#44)

基础信息

化学式
SmY(CoNi)2
Alex-ID
agm005484387
元素数
4
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
94.12
ų
晶胞参数 a
5.1335
Å
晶胞参数 b
5.1335
Å
晶胞参数 c
5.1335
Å
α 角
122.03
°
β 角
119.98
°
γ 角
88.28
°

组成

元素组成(原子分数)
组成信息
化学式
SmY(CoNi)2
Sm
1.00 · 16.7%
Y
1.00 · 16.7%
Co
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.2398
eV/atom
校正后总能量
-38.4410
eV
原始总能量
-38.4410
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
5.3604
总磁矩
1.8525
μB

其他信息

原型 ID

ABC2D2_142_spg44

分解产物

Y15Ni32 Y2Co17 SmNi YCo3

计算时间

2023-03-20 14:26:55.611184

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: agm005484387).

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 agm005484387
data_agm005484387
_cell_length_a     5.13347
_cell_length_b     5.13347
_cell_length_c     5.13347
_cell_angle_alpha  122.03309
_cell_angle_beta   119.97671
_cell_angle_gamma  88.27761
_cell_volume       94.11897
_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 0.25264 0.75264 0.50000 1.00000
  Y1 Y 0.99730 0.99730 0.00000 1.00000
  Co1 Co 0.62526 0.37518 0.74993 1.00000
  Co2 Co 0.62526 0.87533 0.25007 1.00000
  Ni1 Ni 0.62559 0.37477 0.25082 1.00000
  Ni2 Ni 0.12396 0.37477 0.74918 1.00000
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