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Fe3GeP5

Alexandria ALEX

Alex-ID: agm050374792 · 空间群: P2/m (#10)

基础信息

化学式
Fe3GeP5
Alex-ID
agm050374792
元素数
3
位点数
18
空间群
P2/m (#10)
晶系
monoclinic
体积
237.00
ų
晶胞参数 a
5.6891
Å
晶胞参数 b
2.7148
Å
晶胞参数 c
15.3469
Å
α 角
90.00
°
β 角
90.88
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe3GeP5
Fe
6.00 · 33.3%
Ge
2.00 · 11.1%
P
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-0.3916
eV/atom
校正后总能量
-121.1583
eV
原始总能量
-121.1583
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
12.2572
总磁矩
0.8360
μB

其他信息

原型 ID

AB3C5_13_spg10

分解产物

FeP2 Ge FeP

计算时间

2024-12-29 21:03:20

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: agm050374792).

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 agm050374792
data_agm050374792
_cell_length_a     5.68908
_cell_length_b     2.71484
_cell_length_c     15.34693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.87970
_cell_angle_gamma  90.00000
_cell_volume       237.00402
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.48111 0.00000 0.83522 1.00000
  Fe3 Fe 0.51889 0.00000 0.16478 1.00000
  Fe4 Fe 0.00892 0.50000 0.65726 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.99108 0.50000 0.34274 1.00000
  Ge1 Ge 0.12642 0.00000 0.22596 1.00000
  Ge2 Ge 0.87358 0.00000 0.77404 1.00000
  P1 P 0.36890 0.50000 0.72135 1.00000
  P2 P 0.36594 0.50000 0.39206 1.00000
  P3 P 0.37347 0.50000 0.05830 1.00000
  P4 P 0.13423 0.00000 0.55415 1.00000
  P5 P 0.13211 0.00000 0.89664 1.00000
  P6 P 0.86789 0.00000 0.10336 1.00000
  P7 P 0.86577 0.00000 0.44585 1.00000
  P8 P 0.63406 0.50000 0.60794 1.00000
  P9 P 0.62653 0.50000 0.94170 1.00000
  P10 P 0.63110 0.50000 0.27865 1.00000
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