FeP3O11

Alexandria ALEX

Alex-ID: agm005266508 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

FeP3O11

Alex-ID

agm005266508

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

435.54

Å³

晶胞参数 a

7.3560

晶胞参数 b

7.3560

晶胞参数 c

9.4082

α 角

73.53

β 角

73.53

γ 角

65.31

组成

元素组成（原子分数）

组成信息

化学式

FeP3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0331

eV/atom

形成能

-2.1532

eV/atom

校正后总能量

-223.0623

原始总能量

-202.1459

电子结构

间接带隙

2.2010

直接带隙

2.2089

费米能级态密度

0.0000

总磁矩

9.8657

μB

其他信息

原型 ID

AB3C11_16_spg15

分解产物

Fe(PO3)3 O2

计算时间

2023-05-14 07:38:39.493146

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: agm005266508).

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 agm005266508
data_agm005266508
_cell_length_a     7.35595
_cell_length_b     7.35595
_cell_length_c     9.40816
_cell_angle_alpha  73.53230
_cell_angle_beta   73.53230
_cell_angle_gamma  65.31362
_cell_volume       435.54237
_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 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  P1 P 0.76280 0.90947 0.28100 1.00000
  P2 P 0.09053 0.23720 0.21900 1.00000
  P3 P 0.23720 0.09053 0.71900 1.00000
  P4 P 0.90947 0.76280 0.78100 1.00000
  P5 P 0.18995 0.81005 0.25000 1.00000
  P6 P 0.81005 0.18995 0.75000 1.00000
  O1 O 0.99044 0.86511 0.18068 1.00000
  O2 O 0.13489 0.00956 0.31932 1.00000
  O3 O 0.00956 0.13489 0.81932 1.00000
  O4 O 0.86511 0.99044 0.68068 1.00000
  O5 O 0.76728 0.74371 0.41919 1.00000
  O6 O 0.25629 0.23272 0.08081 1.00000
  O7 O 0.23272 0.25629 0.58081 1.00000
  O8 O 0.74371 0.76728 0.91919 1.00000
  O9 O 0.71852 0.10355 0.35623 1.00000
  O10 O 0.89645 0.28148 0.14377 1.00000
  O11 O 0.28148 0.89645 0.64377 1.00000
  O12 O 0.10355 0.71852 0.85623 1.00000
  O13 O 0.62174 0.95797 0.17781 1.00000
  O14 O 0.04203 0.37826 0.32219 1.00000
  O15 O 0.37826 0.04203 0.82219 1.00000
  O16 O 0.95797 0.62174 0.67781 1.00000
  O17 O 0.20366 0.63320 0.37972 1.00000
  O18 O 0.36680 0.79634 0.12028 1.00000
  O19 O 0.79634 0.36680 0.62028 1.00000
  O20 O 0.63320 0.20366 0.87972 1.00000
  O21 O 0.70171 0.29829 0.25000 1.00000
  O22 O 0.29829 0.70171 0.75000 1.00000

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