FePO4

Alexandria ALEX

Alex-ID: agm005228710 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

FePO4

Alex-ID

agm005228710

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

467.18

Å³

晶胞参数 a

5.3989

晶胞参数 b

8.6976

晶胞参数 c

9.9491

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

FePO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0075

eV/atom

形成能

-2.4059

eV/atom

校正后总能量

-192.5635

原始总能量

-170.3949

电子结构

间接带隙

2.7437

直接带隙

2.7437

费米能级态密度

0.0000

总磁矩

19.9143

μB

其他信息

原型 ID

ABC4_908_spg33

分解产物

FePO4

计算时间

2023-05-10 02:51:03.854364

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: agm005228710).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005228710
data_agm005228710
_cell_length_a     5.39889
_cell_length_b     8.69763
_cell_length_c     9.94908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.18415
_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 0.74936 0.84661 0.87223 1.00000
  Fe2 Fe 0.24936 0.34661 0.62777 1.00000
  Fe3 Fe 0.74936 0.65339 0.37223 1.00000
  Fe4 Fe 0.24936 0.15339 0.12777 1.00000
  P1 P 0.24907 0.04643 0.81277 1.00000
  P2 P 0.74907 0.54643 0.68723 1.00000
  P3 P 0.24907 0.45357 0.31277 1.00000
  P4 P 0.74907 0.95357 0.18723 1.00000
  O1 O 0.22090 0.14933 0.93909 1.00000
  O2 O 0.06863 0.90886 0.81932 1.00000
  O3 O 0.51650 0.98508 0.80145 1.00000
  O4 O 0.69130 0.64430 0.81264 1.00000
  O5 O 0.19130 0.14430 0.68736 1.00000
  O6 O 0.01650 0.48508 0.69855 1.00000
  O7 O 0.56863 0.40886 0.68068 1.00000
  O8 O 0.72090 0.64933 0.56091 1.00000
  O9 O 0.22090 0.35067 0.43909 1.00000
  O10 O 0.06863 0.59114 0.31932 1.00000
  O11 O 0.51650 0.51492 0.30145 1.00000
  O12 O 0.69130 0.85570 0.31264 1.00000
  O13 O 0.19130 0.35570 0.18736 1.00000
  O14 O 0.01650 0.01492 0.19855 1.00000
  O15 O 0.56863 0.09114 0.18068 1.00000
  O16 O 0.72090 0.85067 0.06091 1.00000

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