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FeP8W

Alexandria ALEX

Alex-ID: agm024373501 · 空间群: P-31c (#163)

基础信息

化学式
FeP8W
Alex-ID
agm024373501
元素数
3
位点数
20
空间群
P-31c (#163)
晶系
trigonal
体积
290.02
ų
晶胞参数 a
6.1804
Å
晶胞参数 b
6.1804
Å
晶胞参数 c
8.7673
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeP8W
Fe
2.00 · 10.0%
P
16.00 · 80.0%
W
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.2771
eV/atom
校正后总能量
-134.9313
eV
原始总能量
-134.9313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.8414
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_18_spg163

分解产物

P4W Fe2P12W

计算时间

2024-12-09 10:13:29

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: agm024373501).

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 agm024373501
data_agm024373501
_cell_length_a     6.18044
_cell_length_b     6.18044
_cell_length_c     8.76727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.02350
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.04236 0.31316 0.14835 1.00000
  P2 P 0.68684 0.72920 0.14835 1.00000
  P3 P 0.27080 0.95764 0.14835 1.00000
  P4 P 0.68684 0.95764 0.35165 1.00000
  P5 P 0.27080 0.31316 0.35165 1.00000
  P6 P 0.04236 0.72920 0.35165 1.00000
  P7 P 0.95764 0.68684 0.85165 1.00000
  P8 P 0.31316 0.27080 0.85165 1.00000
  P9 P 0.72920 0.04236 0.85165 1.00000
  P10 P 0.31316 0.04236 0.64835 1.00000
  P11 P 0.72920 0.68684 0.64835 1.00000
  P12 P 0.95764 0.27080 0.64835 1.00000
  P13 P 0.33333 0.66667 0.03429 1.00000
  P14 P 0.33333 0.66667 0.46571 1.00000
  P15 P 0.66667 0.33333 0.96571 1.00000
  P16 P 0.66667 0.33333 0.53429 1.00000
  W1 W 0.66667 0.33333 0.25000 1.00000
  W2 W 0.33333 0.66667 0.75000 1.00000
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