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Sr4Fe5P7

Alexandria ALEX

Alex-ID: agm008556325 · 空间群: I-42m (#121)

基础信息

化学式
Sr4Fe5P7
Alex-ID
agm008556325
元素数
3
位点数
16
空间群
I-42m (#121)
晶系
tetragonal
体积
301.30
ų
晶胞参数 a
11.4950
Å
晶胞参数 b
11.4950
Å
晶胞参数 c
11.4950
Å
α 角
153.53
°
β 角
153.53
°
γ 角
37.78
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4Fe5P7
Sr
4.00 · 25.0%
Fe
5.00 · 31.3%
P
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.2256
eV/atom
形成能
-0.6293
eV/atom
校正后总能量
-97.0098
eV
原始总能量
-97.0098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
10.5971
总磁矩
2.9618
μB

其他信息

原型 ID

A4B5C7_13_spg121

分解产物

Sr3P4 Sr(FeP)2

计算时间

2024-06-24 11:28:04.811845

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: agm008556325).

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 agm008556325
data_agm008556325
_cell_length_a     11.49495
_cell_length_b     11.49495
_cell_length_c     11.49495
_cell_angle_alpha  153.52998
_cell_angle_beta   153.52998
_cell_angle_gamma  37.78314
_cell_volume       301.30001
_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
  Sr1 Sr 0.62640 0.13942 0.00000 1.00000
  Sr2 Sr 0.13942 0.62640 0.00000 1.00000
  Sr3 Sr 0.37360 0.37360 0.51302 1.00000
  Sr4 Sr 0.86058 0.86058 0.48698 1.00000
  Fe1 Fe 0.74926 0.74926 0.00000 1.00000
  Fe2 Fe 0.25074 0.25074 0.00000 1.00000
  Fe3 Fe 0.25000 0.75000 0.50000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.44438 0.94766 0.00000 1.00000
  P2 P 0.94766 0.44438 0.00000 1.00000
  P3 P 0.55562 0.55562 0.50327 1.00000
  P4 P 0.05234 0.05234 0.49673 1.00000
  P5 P 0.50000 0.50000 0.00000 1.00000
  P6 P 0.50000 0.00000 0.50000 1.00000
  P7 P 0.00000 0.50000 0.50000 1.00000
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