Li5Fe3Co2(PO4)6

Alexandria ALEX

Alex-ID: agm006232154 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li5Fe3Co2(PO4)6

Alex-ID

agm006232154

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

453.63

Å³

晶胞参数 a

8.3882

晶胞参数 b

8.4416

晶胞参数 c

8.6397

α 角

61.76

β 角

61.73

γ 角

63.09

组成

元素组成（原子分数）

组成信息

化学式

Li5Fe3Co2(PO4)6

5.00 · 12.5%

3.00 · 7.5%

2.00 · 5.0%

6.00 · 15.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0617

eV/atom

形成能

-2.4246

eV/atom

校正后总能量

-297.6448

原始总能量

-268.8428

电子结构

间接带隙

2.3426

直接带隙

2.3589

费米能级态密度

0.0000

总磁矩

21.0403

μB

其他信息

原型 ID

A2B3C5D6E24_1_spg1

分解产物

Li3Fe2(PO4)3 FePO4 LiCoPO4

计算时间

2024-11-03 16:28:39

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: agm006232154).

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 agm006232154
data_agm006232154
_cell_length_a     8.38823
_cell_length_b     8.44161
_cell_length_c     8.63967
_cell_angle_alpha  61.76477
_cell_angle_beta   61.73161
_cell_angle_gamma  63.08503
_cell_volume       453.63298
_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 0.15313 0.15010 0.18902 1.00000
  Li2 Li 0.23338 0.64856 0.86895 1.00000
  Li3 Li 0.80411 0.32244 0.13808 1.00000
  Li4 Li 0.32300 0.15440 0.84099 1.00000
  Li5 Li 0.12627 0.79519 0.33181 1.00000
  Fe1 Fe 0.64491 0.64668 0.64567 1.00000
  Fe2 Fe 0.85687 0.86043 0.84429 1.00000
  Fe3 Fe 0.36076 0.34674 0.34377 1.00000
  Co1 Co 0.99432 0.00121 0.00194 1.00000
  Co2 Co 0.51144 0.50214 0.49099 1.00000
  P1 P 0.94779 0.54477 0.24777 1.00000
  P2 P 0.56513 0.24347 0.95425 1.00000
  P3 P 0.25086 0.93492 0.53925 1.00000
  P4 P 0.73954 0.04971 0.46582 1.00000
  P5 P 0.44024 0.74757 0.03378 1.00000
  P6 P 0.05123 0.46500 0.74178 1.00000
  O1 O 0.54867 0.30861 0.10343 1.00000
  O2 O 0.32102 0.10505 0.46280 1.00000
  O3 O 0.11387 0.49650 0.31068 1.00000
  O4 O 0.96149 0.73328 0.07726 1.00000
  O5 O 0.96162 0.39132 0.19393 1.00000
  O6 O 0.75013 0.58662 0.40107 1.00000
  O7 O 0.75262 0.07439 0.94530 1.00000
  O8 O 0.59340 0.39616 0.75546 1.00000
  O9 O 0.81153 0.02858 0.60987 1.00000
  O10 O 0.40405 0.73481 0.58095 1.00000
  O11 O 0.89630 0.03162 0.27779 1.00000
  O12 O 0.61989 0.79875 0.96970 1.00000
  O13 O 0.39232 0.19196 0.00081 1.00000
  O14 O 0.10314 0.93217 0.73953 1.00000
  O15 O 0.60322 0.25960 0.41682 1.00000
  O16 O 0.18116 0.93772 0.40617 1.00000
  O17 O 0.41131 0.60696 0.24007 1.00000
  O18 O 0.25620 0.91936 0.04086 1.00000
  O19 O 0.25984 0.40984 0.60342 1.00000
  O20 O 0.04319 0.61042 0.80773 1.00000
  O21 O 0.02499 0.27820 0.90303 1.00000
  O22 O 0.90216 0.55685 0.64693 1.00000
  O23 O 0.63029 0.90850 0.55130 1.00000
  O24 O 0.45460 0.66639 0.89993 1.00000

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