Fe3(P2O7)2

Alexandria ALEX

Alex-ID: agm005236974 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe3(P2O7)2

Alex-ID

agm005236974

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

286.23

Å³

晶胞参数 a

5.6997

晶胞参数 b

6.9656

晶胞参数 c

7.6751

α 角

83.34

β 角

77.39

γ 角

74.67

组成

元素组成（原子分数）

组成信息

化学式

Fe3(P2O7)2

3.00 · 14.3%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0740

eV/atom

形成能

-2.4006

eV/atom

校正后总能量

-166.8540

原始总能量

-148.8229

电子结构

间接带隙

1.5667

直接带隙

1.5923

费米能级态密度

-0.0001

总磁矩

14.0000

μB

其他信息

原型 ID

A3B4C14_24_spg1

分解产物

Fe3(P2O7)2

计算时间

2023-05-09 00:50:24.654993

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: agm005236974).

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 agm005236974
data_agm005236974
_cell_length_a     5.69966
_cell_length_b     6.96559
_cell_length_c     7.67513
_cell_angle_alpha  83.34451
_cell_angle_beta   77.38619
_cell_angle_gamma  74.66679
_cell_volume       286.22699
_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 0.79082 0.48973 0.67543 1.00000
  Fe2 Fe 0.24738 0.46858 0.32800 1.00000
  Fe3 Fe 0.90008 0.06127 0.94870 1.00000
  P1 P 0.23315 0.69226 0.68075 1.00000
  P2 P 0.34566 0.30695 0.91897 1.00000
  P3 P 0.63764 0.68631 0.09292 1.00000
  P4 P 0.80426 0.31867 0.31585 1.00000
  O1 O 0.49531 0.69758 0.59422 1.00000
  O2 O 0.69943 0.88668 0.08714 1.00000
  O3 O 0.97739 0.31044 0.44934 1.00000
  O4 O 0.18607 0.19216 0.85918 1.00000
  O5 O 0.09896 0.61335 0.55613 1.00000
  O6 O 0.32257 0.30914 0.12023 1.00000
  O7 O 0.06125 0.88154 0.75989 1.00000
  O8 O 0.24567 0.53441 0.85355 1.00000
  O9 O 0.89249 0.16156 0.18118 1.00000
  O10 O 0.53920 0.32893 0.41875 1.00000
  O11 O 0.70606 0.59340 0.91628 1.00000
  O12 O 0.62756 0.23878 0.82982 1.00000
  O13 O 0.81823 0.53881 0.22007 1.00000
  O14 O 0.37082 0.68943 0.19362 1.00000

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