LiFeP2O7

Alexandria ALEX

Alex-ID: agm005254718 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiFeP2O7

Alex-ID

agm005254718

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

313.04

Å³

晶胞参数 a

7.9641

晶胞参数 b

7.9641

晶胞参数 c

8.6510

α 角

71.18

β 角

71.18

γ 角

37.36

组成

元素组成（原子分数）

组成信息

化学式

LiFeP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1694

eV/atom

形成能

-2.4015

eV/atom

校正后总能量

-164.6404

原始总能量

-149.3423

电子结构

间接带隙

0.9180

直接带隙

0.9687

费米能级态密度

-0.0447

总磁矩

5.9639

μB

其他信息

原型 ID

ABC2D7_249_spg9

分解产物

LiFeP2O7

计算时间

2023-05-09 01:32:36.754460

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: agm005254718).

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 agm005254718
data_agm005254718
_cell_length_a     7.96409
_cell_length_b     7.96409
_cell_length_c     8.65103
_cell_angle_alpha  71.17839
_cell_angle_beta   71.17839
_cell_angle_gamma  37.35753
_cell_volume       313.04497
_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
  Li1 Li 0.88154 0.51836 0.46364 1.00000
  Li2 Li 0.51836 0.88154 0.96364 1.00000
  Fe1 Fe 0.52290 0.46644 0.50960 1.00000
  Fe2 Fe 0.46644 0.52290 0.00960 1.00000
  P1 P 0.24107 0.95249 0.69212 1.00000
  P2 P 0.03947 0.75607 0.79813 1.00000
  P3 P 0.75607 0.03947 0.29813 1.00000
  P4 P 0.95249 0.24107 0.19212 1.00000
  O1 O 0.58563 0.21594 0.14889 1.00000
  O2 O 0.97824 0.01864 0.73378 1.00000
  O3 O 0.71851 0.46430 0.07453 1.00000
  O4 O 0.59542 0.20950 0.44526 1.00000
  O5 O 0.20950 0.59542 0.94526 1.00000
  O6 O 0.01864 0.97824 0.23378 1.00000
  O7 O 0.13769 0.21549 0.62198 1.00000
  O8 O 0.21594 0.58563 0.64889 1.00000
  O9 O 0.21549 0.13769 0.12198 1.00000
  O10 O 0.86735 0.77038 0.34216 1.00000
  O11 O 0.46430 0.71851 0.57453 1.00000
  O12 O 0.36128 0.82674 0.85975 1.00000
  O13 O 0.77038 0.86735 0.84216 1.00000
  O14 O 0.82674 0.36128 0.35975 1.00000

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