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Yb2Fe3Sn

Alexandria ALEX

Alex-ID: agm002272136 · 空间群: R-3m (#166)

基础信息

化学式
Yb2Fe3Sn
Alex-ID
agm002272136
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
107.87
ų
晶胞参数 a
5.4170
Å
晶胞参数 b
5.4170
Å
晶胞参数 c
5.4170
Å
α 角
58.24
°
β 角
58.24
°
γ 角
58.24
°

组成

元素组成(原子分数)
组成信息
化学式
Yb2Fe3Sn
Yb
2.00 · 33.3%
Sn
1.00 · 16.7%
Fe
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.2968
eV/atom
形成能
-0.0399
eV/atom
校正后总能量
-32.6824
eV
原始总能量
-32.6824
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
8.0209
总磁矩
5.9164
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Yb2Sn Fe

计算时间

2018-09-09 15:46:42

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: agm002272136).

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 agm002272136
data_agm002272136
_cell_length_a     5.41698
_cell_length_b     5.41698
_cell_length_c     5.41698
_cell_angle_alpha  58.24231
_cell_angle_beta   58.24231
_cell_angle_gamma  58.24231
_cell_volume       107.87190
_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
  Yb1 Yb 0.61948 0.61948 0.61948 1.00000
  Yb2 Yb 0.38052 0.38052 0.38052 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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