FeP2(PbO5)2

Alexandria ALEX

Alex-ID: agm005257215 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

FeP2(PbO5)2

Alex-ID

agm005257215

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

377.91

Å³

晶胞参数 a

7.8422

晶胞参数 b

4.6527

晶胞参数 c

10.3732

α 角

86.83

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

FeP2(PbO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.1897

eV/atom

形成能

-1.9673

eV/atom

校正后总能量

-211.5804

原始总能量

-192.0686

电子结构

间接带隙

0.0000

直接带隙

0.0036

费米能级态密度

8.5865

总磁矩

6.9307

μB

其他信息

原型 ID

AB2C2D10_75_spg14

分解产物

Fe2P4Pb3O16 FePO6 PbO2 P2Pb3O8

计算时间

2023-05-14 06:41:11.003827

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: agm005257215).

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 agm005257215
data_agm005257215
_cell_length_a     7.84220
_cell_length_b     4.65275
_cell_length_c     10.37315
_cell_angle_alpha  86.82599
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.91274
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  P1 P 0.77109 0.47244 0.42112 1.00000
  P2 P 0.22891 0.52756 0.57888 1.00000
  P3 P 0.27109 0.52756 0.07888 1.00000
  P4 P 0.72891 0.47244 0.92112 1.00000
  Pb1 Pb 0.62802 0.95799 0.17855 1.00000
  Pb2 Pb 0.37198 0.04201 0.82145 1.00000
  Pb3 Pb 0.12802 0.04201 0.32145 1.00000
  Pb4 Pb 0.87198 0.95799 0.67855 1.00000
  O1 O 0.62252 0.26798 0.38081 1.00000
  O2 O 0.37748 0.73202 0.61919 1.00000
  O3 O 0.12252 0.73202 0.11919 1.00000
  O4 O 0.87748 0.26798 0.88081 1.00000
  O5 O 0.20677 0.31458 0.97965 1.00000
  O6 O 0.79323 0.68542 0.02035 1.00000
  O7 O 0.70677 0.68542 0.52035 1.00000
  O8 O 0.29323 0.31458 0.47965 1.00000
  O9 O 0.82927 0.64301 0.29781 1.00000
  O10 O 0.17073 0.35699 0.70219 1.00000
  O11 O 0.32927 0.35699 0.20219 1.00000
  O12 O 0.67073 0.64301 0.79781 1.00000
  O13 O 0.91378 0.26485 0.47519 1.00000
  O14 O 0.08622 0.73515 0.52481 1.00000
  O15 O 0.41378 0.73515 0.02481 1.00000
  O16 O 0.58622 0.26485 0.97519 1.00000
  O17 O 0.91262 0.14728 0.14701 1.00000
  O18 O 0.08738 0.85272 0.85299 1.00000
  O19 O 0.41262 0.85272 0.35299 1.00000
  O20 O 0.58738 0.14728 0.64701 1.00000

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