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FeBP2Au

Alexandria ALEX

Alex-ID: agm002121908 · 空间群: R3m (#160)

基础信息

化学式
FeBP2Au
Alex-ID
agm002121908
元素数
4
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
144.83
ų
晶胞参数 a
8.2542
Å
晶胞参数 b
3.2255
Å
晶胞参数 c
5.6151
Å
α 角
90.00
°
β 角
104.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeBP2Au
P
4.00 · 40.0%
B
2.00 · 20.0%
Au
2.00 · 20.0%
Fe
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.4200
eV/atom
形成能
0.0176
eV/atom
校正后总能量
-58.2988
eV
原始总能量
-58.2988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0715
eV
费米能级态密度
4.5054
总磁矩
0.0003
μB

其他信息

原型 ID

ABCD2_171_spg8

分解产物

BP Au FeP

计算时间

2021-09-28 05:30:43

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: agm002121908).

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 agm002121908
data_agm002121908
_cell_length_a     8.25419
_cell_length_b     3.22551
_cell_length_c     5.61509
_cell_angle_alpha  90.00000
_cell_angle_beta   104.35493
_cell_angle_gamma  90.00000
_cell_volume       144.82858
_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
  P1 P 0.19548 0.00000 0.65161 1.00000
  P2 P 0.19548 0.50000 0.15161 1.00000
  P3 P 0.78415 0.00000 0.17905 1.00000
  P4 P 0.78415 0.50000 0.67905 1.00000
  B1 B 0.26548 0.00000 0.34390 1.00000
  B2 B 0.26548 0.50000 0.84390 1.00000
  Au1 Au 0.54472 0.00000 0.43635 1.00000
  Au2 Au 0.54472 0.50000 0.93635 1.00000
  Fe1 Fe 0.90920 0.00000 0.55602 1.00000
  Fe2 Fe 0.90920 0.50000 0.05602 1.00000
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