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Ba(FePb)2

Alexandria ALEX

Alex-ID: agm002149596 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
Ba(FePb)2
Alex-ID
agm002149596
元素数
3
位点数
10
空间群
P4/nmm (#129)
晶系
tetragonal
体积
260.30
ų
晶胞参数 a
4.8281
Å
晶胞参数 b
4.8281
Å
晶胞参数 c
11.1665
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
Ba(FePb)2
Pb
4.00 · 40.0%
Ba
2.00 · 20.0%
Fe
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.5656
eV/atom
形成能
0.2883
eV/atom
校正后总能量
-49.6471
eV
原始总能量
-49.6471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
18.8029
总磁矩
11.3066
μB

其他信息

原型 ID

AB2C2_8_spg129

分解产物

Ba3Pb5 BaPb3 Fe

计算时间

2023-03-25 10:24:26.350328

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: agm002149596).

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 agm002149596
data_agm002149596
_cell_length_a     4.82814
_cell_length_b     4.82814
_cell_length_c     11.16648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.30133
_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
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Pb3 Pb 0.25000 0.25000 0.87324 1.00000
  Pb4 Pb 0.75000 0.75000 0.12676 1.00000
  Ba1 Ba 0.25000 0.25000 0.24331 1.00000
  Ba2 Ba 0.75000 0.75000 0.75669 1.00000
  Fe1 Fe 0.75000 0.75000 0.37495 1.00000
  Fe2 Fe 0.25000 0.25000 0.62505 1.00000
  Fe3 Fe 0.75000 0.25000 0.00000 1.00000
  Fe4 Fe 0.25000 0.75000 0.00000 1.00000
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