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FeCuP6

Alexandria ALEX

Alex-ID: agm005802133 · 空间群: C2/m (#12)

基础信息

化学式
FeCuP6
Alex-ID
agm005802133
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
244.40
ų
晶胞参数 a
6.8526
Å
晶胞参数 b
6.8526
Å
晶胞参数 c
6.7918
Å
α 角
109.00
°
β 角
109.43
°
γ 角
110.35
°

组成

元素组成(原子分数)
组成信息
化学式
FeCuP6
Fe
2.00 · 12.5%
Cu
2.00 · 12.5%
P
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0713
eV/atom
形成能
-0.1943
eV/atom
校正后总能量
-93.2727
eV
原始总能量
-93.2727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
6.2502
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_89_spg12

分解产物

FeP4 CuP2

计算时间

2023-07-25 01:36:23.657249

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: agm005802133).

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 agm005802133
data_agm005802133
_cell_length_a     6.85262
_cell_length_b     6.85262
_cell_length_c     6.79178
_cell_angle_alpha  108.99800
_cell_angle_beta   109.42695
_cell_angle_gamma  110.34690
_cell_volume       244.39561
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  P1 P 0.14483 0.65429 0.79912 1.00000
  P2 P 0.85517 0.34571 0.20088 1.00000
  P3 P 0.85873 0.63709 0.49582 1.00000
  P4 P 0.14127 0.36291 0.50418 1.00000
  P5 P 0.78674 0.15548 0.65812 1.00000
  P6 P 0.21326 0.84452 0.34188 1.00000
  P7 P 0.50264 0.87138 0.65812 1.00000
  P8 P 0.49736 0.12862 0.34188 1.00000
  P9 P 0.63234 0.78647 0.12755 1.00000
  P10 P 0.36766 0.21353 0.87245 1.00000
  P11 P 0.65892 0.50479 0.87245 1.00000
  P12 P 0.34108 0.49521 0.12755 1.00000
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