FePO4

Alexandria ALEX

Alex-ID: agm005228567 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

FePO4

Alex-ID

agm005228567

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

468.70

Å³

晶胞参数 a

5.3813

晶胞参数 b

8.5228

晶胞参数 c

10.2193

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

0.0086

eV/atom

形成能

-2.4049

eV/atom

校正后总能量

-192.5382

原始总能量

-170.3696

电子结构

间接带隙

2.7873

直接带隙

2.8007

费米能级态密度

0.0000

总磁矩

19.8582

μB

其他信息

原型 ID

ABC4_908_spg33

分解产物

FePO4

计算时间

2023-05-10 02:50:06.807812

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: agm005228567).

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

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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 agm005228567
data_agm005228567
_cell_length_a     5.38133
_cell_length_b     8.52283
_cell_length_c     10.21935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.70186
_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 0.99624 0.95679 0.67670 1.00000
  Fe2 Fe 0.49624 0.45679 0.82330 1.00000
  Fe3 Fe 0.49624 0.04321 0.32330 1.00000
  Fe4 Fe 0.99624 0.54321 0.17670 1.00000
  P1 P 0.99620 0.83629 0.37394 1.00000
  P2 P 0.99620 0.66371 0.87394 1.00000
  P3 P 0.49620 0.33629 0.12606 1.00000
  P4 P 0.49620 0.16371 0.62606 1.00000
  O1 O 0.81863 0.54058 0.81377 1.00000
  O2 O 0.93323 0.67078 0.32306 1.00000
  O3 O 0.96812 0.66672 0.02449 1.00000
  O4 O 0.26550 0.87781 0.33400 1.00000
  O5 O 0.31863 0.04058 0.68623 1.00000
  O6 O 0.43323 0.32922 0.67694 1.00000
  O7 O 0.76550 0.12219 0.66600 1.00000
  O8 O 0.31863 0.45942 0.18623 1.00000
  O9 O 0.76550 0.37781 0.16600 1.00000
  O10 O 0.93323 0.82922 0.82306 1.00000
  O11 O 0.43323 0.17078 0.17694 1.00000
  O12 O 0.46812 0.16672 0.47551 1.00000
  O13 O 0.96812 0.83328 0.52449 1.00000
  O14 O 0.26550 0.62219 0.83400 1.00000
  O15 O 0.46812 0.33328 0.97551 1.00000
  O16 O 0.81863 0.95942 0.31377 1.00000

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