导航

HEAS Data Platform · 材料科学计算数据库

Y4FePb

Alexandria ALEX

Alex-ID: agm005804335 · 空间群: C2/c (#15)

基础信息

化学式
Y4FePb
Alex-ID
agm005804335
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
333.81
ų
晶胞参数 a
6.0636
Å
晶胞参数 b
7.9674
Å
晶胞参数 c
7.9674
Å
α 角
112.87
°
β 角
100.76
°
γ 角
100.76
°

组成

元素组成(原子分数)
组成信息
化学式
Y4FePb
Y
8.00 · 66.7%
Fe
2.00 · 16.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0577
eV/atom
形成能
-0.2211
eV/atom
校正后总能量
-78.6994
eV
原始总能量
-78.6994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
12.0197
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

YFe2 Y5Pb3 Y

计算时间

2023-07-28 06:46:46.330823

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: agm005804335).

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 agm005804335
data_agm005804335
_cell_length_a     6.06365
_cell_length_b     7.96738
_cell_length_c     7.96738
_cell_angle_alpha  112.87472
_cell_angle_beta   100.76028
_cell_angle_gamma  100.76026
_cell_volume       333.80997
_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 0.87116 0.64984 0.79505 1.00000
  Y2 Y 0.05204 0.94558 0.26801 1.00000
  Y3 Y 0.62884 0.20495 0.35016 1.00000
  Y4 Y 0.44796 0.73199 0.05442 1.00000
  Y5 Y 0.55204 0.26801 0.94558 1.00000
  Y6 Y 0.37116 0.79505 0.64984 1.00000
  Y7 Y 0.94796 0.05442 0.73199 1.00000
  Y8 Y 0.12884 0.35016 0.20495 1.00000
  Fe1 Fe 0.25000 0.00016 0.99984 1.00000
  Fe2 Fe 0.75000 0.99984 0.00016 1.00000
  Pb1 Pb 0.75000 0.62961 0.37039 1.00000
  Pb2 Pb 0.25000 0.37039 0.62961 1.00000
获取直接链接