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Y4FeSb

Alexandria ALEX

Alex-ID: agm005804137 · 空间群: C2/c (#15)

基础信息

化学式
Y4FeSb
Alex-ID
agm005804137
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
324.36
ų
晶胞参数 a
6.0610
Å
晶胞参数 b
7.9466
Å
晶胞参数 c
7.9466
Å
α 角
112.52
°
β 角
102.77
°
γ 角
102.77
°

组成

元素组成(原子分数)
组成信息
化学式
Y4FeSb
Y
8.00 · 66.7%
Fe
2.00 · 16.7%
Sb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-0.3901
eV/atom
校正后总能量
-81.5560
eV
原始总能量
-81.5560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
9.7864
总磁矩
0.0004
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

YFe2 Y5Sb3 Y

计算时间

2023-07-28 06:36:59.118385

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: agm005804137).

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 agm005804137
data_agm005804137
_cell_length_a     6.06104
_cell_length_b     7.94657
_cell_length_c     7.94657
_cell_angle_alpha  112.52404
_cell_angle_beta   102.76664
_cell_angle_gamma  102.76662
_cell_volume       324.35647
_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
  Y1 Y 0.84938 0.64939 0.79133 1.00000
  Y2 Y 0.06414 0.94225 0.27390 1.00000
  Y3 Y 0.65062 0.20867 0.35061 1.00000
  Y4 Y 0.43586 0.72610 0.05775 1.00000
  Y5 Y 0.56414 0.27390 0.94225 1.00000
  Y6 Y 0.34938 0.79133 0.64939 1.00000
  Y7 Y 0.93586 0.05775 0.72610 1.00000
  Y8 Y 0.15062 0.35061 0.20867 1.00000
  Fe1 Fe 0.25000 0.00028 0.99972 1.00000
  Fe2 Fe 0.75000 0.99972 0.00028 1.00000
  Sb1 Sb 0.75000 0.62761 0.37238 1.00000
  Sb2 Sb 0.25000 0.37239 0.62762 1.00000
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