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LiFePO4

Alexandria ALEX

Alex-ID: agm005240347 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LiFePO4
Alex-ID
agm005240347
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
146.79
ų
晶胞参数 a
5.0421
Å
晶胞参数 b
5.0433
Å
晶胞参数 c
8.3936
Å
α 角
111.86
°
β 角
111.84
°
γ 角
112.35
°

组成

元素组成（原子分数）
组成信息
化学式
LiFePO4
Li
2.00 · 14.3%
Fe
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-2.5210
eV/atom
校正后总能量
-106.5331
eV
原始总能量
-95.4488
eV

电子结构

间接带隙
3.5721
eV
直接带隙
3.6002
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD4_30_spg63

分解产物

LiFePO4

计算时间

2022-12-12 13:00:35.457479

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: agm005240347).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005240347
data_agm005240347
_cell_length_a     5.04214
_cell_length_b     5.04325
_cell_length_c     8.39360
_cell_angle_alpha  111.85899
_cell_angle_beta   111.84499
_cell_angle_gamma  112.34871
_cell_volume       146.78890
_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 0.08584 0.41359 0.75009 1.00000
  Li2 Li 0.91416 0.58641 0.24991 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.59962 0.90055 0.25006 1.00000
  P2 P 0.40038 0.09945 0.74994 1.00000
  O1 O 0.29209 0.80063 0.04635 1.00000
  O2 O 0.70791 0.19937 0.95365 1.00000
  O3 O 0.49097 0.56360 0.25003 1.00000
  O4 O 0.50903 0.43640 0.74997 1.00000
  O5 O 0.69948 0.20795 0.45381 1.00000
  O6 O 0.30052 0.79205 0.54619 1.00000
  O7 O 0.06344 0.99073 0.75002 1.00000
  O8 O 0.93656 0.00927 0.24998 1.00000
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