Fe2P3O10

Alexandria ALEX

Alex-ID: agm005289288 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Fe2P3O10

Alex-ID

agm005289288

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

359.56

Å³

晶胞参数 a

8.5085

晶胞参数 b

4.7485

晶胞参数 c

8.9793

α 角

82.35

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

Fe2P3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0384

eV/atom

形成能

-2.4492

eV/atom

校正后总能量

-238.9500

原始总能量

-213.9722

电子结构

间接带隙

0.4107

直接带隙

0.4638

费米能级态密度

0.4578

总磁矩

18.0000

μB

其他信息

原型 ID

A2B3C10_5_spg11

分解产物

Fe3(P2O7)2 Fe(PO3)2

计算时间

2023-05-14 06:02:41.970568

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: agm005289288).

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 agm005289288
data_agm005289288
_cell_length_a     8.50848
_cell_length_b     4.74849
_cell_length_c     8.97927
_cell_angle_alpha  82.35182
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.55715
_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 0.57328 0.03994 0.67260 1.00000
  Fe2 Fe 0.07328 0.96006 0.32740 1.00000
  Fe3 Fe 0.42672 0.96006 0.32740 1.00000
  Fe4 Fe 0.92672 0.03994 0.67260 1.00000
  P1 P 0.25000 0.66603 0.81258 1.00000
  P2 P 0.75000 0.61393 0.46161 1.00000
  P3 P 0.25000 0.53749 0.14590 1.00000
  P4 P 0.75000 0.46251 0.85410 1.00000
  P5 P 0.25000 0.38607 0.53839 1.00000
  P6 P 0.75000 0.33397 0.18742 1.00000
  O1 O 0.75000 0.59533 0.28539 1.00000
  O2 O 0.25000 0.47951 0.97324 1.00000
  O3 O 0.75000 0.30921 0.54524 1.00000
  O4 O 0.40056 0.82823 0.78728 1.00000
  O5 O 0.59960 0.30518 0.82493 1.00000
  O6 O 0.75000 0.52049 0.02676 1.00000
  O7 O 0.09944 0.82823 0.78728 1.00000
  O8 O 0.09934 0.21954 0.50955 1.00000
  O9 O 0.25000 0.40467 0.71461 1.00000
  O10 O 0.90056 0.17177 0.21272 1.00000
  O11 O 0.09960 0.69482 0.17507 1.00000
  O12 O 0.25000 0.22877 0.23092 1.00000
  O13 O 0.90066 0.78046 0.49045 1.00000
  O14 O 0.59944 0.17177 0.21272 1.00000
  O15 O 0.40040 0.69482 0.17507 1.00000
  O16 O 0.90040 0.30518 0.82493 1.00000
  O17 O 0.25000 0.69079 0.45476 1.00000
  O18 O 0.40066 0.21954 0.50955 1.00000
  O19 O 0.59934 0.78046 0.49045 1.00000
  O20 O 0.75000 0.77123 0.76908 1.00000

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