LiFePCO7

Alexandria ALEX

Alex-ID: agm005228548 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiFePCO7

Alex-ID

agm005228548

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

291.32

Å³

晶胞参数 a

5.1721

晶胞参数 b

6.3285

晶胞参数 c

8.9311

α 角

86.96

β 角

88.62

γ 角

86.51

组成

元素组成（原子分数）

组成信息

化学式

LiFePCO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0792

eV/atom

形成能

-2.1259

eV/atom

校正后总能量

-166.2055

原始总能量

-150.9074

电子结构

间接带隙

0.0000

直接带隙

0.0440

费米能级态密度

7.0920

总磁矩

7.9478

μB

其他信息

原型 ID

ABCDE7_10_spg2

分解产物

Li3Fe2(PO4)3 LiFe(CO3)2 FePO6 CO2

计算时间

2023-05-09 01:00:43.577627

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: agm005228548).

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 agm005228548
data_agm005228548
_cell_length_a     5.17214
_cell_length_b     6.32849
_cell_length_c     8.93114
_cell_angle_alpha  86.95791
_cell_angle_beta   88.62170
_cell_angle_gamma  86.51438
_cell_volume       291.31717
_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 0.31037 0.53582 0.27406 1.00000
  Li2 Li 0.68963 0.46418 0.72594 1.00000
  Fe1 Fe 0.79413 0.75691 0.14676 1.00000
  Fe2 Fe 0.20587 0.24309 0.85324 1.00000
  P1 P 0.69923 0.26032 0.06933 1.00000
  P2 P 0.30077 0.73968 0.93067 1.00000
  C1 C 0.73360 0.72273 0.42871 1.00000
  C2 C 0.26640 0.27727 0.57129 1.00000
  O1 O 0.53999 0.77065 0.33992 1.00000
  O2 O 0.95718 0.70703 0.35976 1.00000
  O3 O 0.29355 0.30587 0.43199 1.00000
  O4 O 0.68550 0.44729 0.17467 1.00000
  O5 O 0.82985 0.06293 0.14947 1.00000
  O6 O 0.14686 0.67645 0.07786 1.00000
  O7 O 0.41819 0.21677 0.02731 1.00000
  O8 O 0.58181 0.78323 0.97269 1.00000
  O9 O 0.85314 0.32355 0.92214 1.00000
  O10 O 0.31450 0.55271 0.82533 1.00000
  O11 O 0.17015 0.93707 0.85053 1.00000
  O12 O 0.70645 0.69413 0.56801 1.00000
  O13 O 0.46001 0.22935 0.66008 1.00000
  O14 O 0.04282 0.29297 0.64024 1.00000

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