Li4FeCo(NiO4)2

Alexandria ALEX

Alex-ID: agm010347632 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4FeCo(NiO4)2

Alex-ID

agm010347632

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

140.47

Å³

晶胞参数 a

2.8980

晶胞参数 b

5.0978

晶胞参数 c

10.0734

α 角

99.34

β 角

89.76

γ 角

106.75

组成

元素组成（原子分数）

组成信息

化学式

Li4FeCo(NiO4)2

4.00 · 25.0%

1.00 · 6.3%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0170

eV/atom

形成能

-1.6297

eV/atom

校正后总能量

-100.5498

原始总能量

-85.9965

电子结构

间接带隙

0.0000

直接带隙

0.0351

费米能级态密度

4.3713

总磁矩

6.9979

μB

其他信息

原型 ID

ABC2D4E8_3_spg8

分解产物

LiNiO2 Li3FeCoNiO6

计算时间

2024-12-28 03:30:00

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: agm010347632).

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 agm010347632
data_agm010347632
_cell_length_a     2.89799
_cell_length_b     5.09779
_cell_length_c     10.07344
_cell_angle_alpha  99.33979
_cell_angle_beta   89.75768
_cell_angle_gamma  106.75240
_cell_volume       140.47055
_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 0.00090 0.99703 0.00166 1.00000
  Li2 Li 0.50076 0.00180 0.74960 1.00000
  Li3 Li 0.00096 0.00699 0.50141 1.00000
  Li4 Li 0.49817 0.99324 0.24690 1.00000
  Fe1 Fe 0.25162 0.50390 0.37512 1.00000
  Co1 Co 0.74871 0.50756 0.62904 1.00000
  Ni1 Ni 0.74933 0.49224 0.12197 1.00000
  Ni2 Ni 0.24940 0.49564 0.87153 1.00000
  O1 O 0.84487 0.71771 0.80715 1.00000
  O2 O 0.35969 0.72648 0.57086 1.00000
  O3 O 0.87310 0.74204 0.31712 1.00000
  O4 O 0.36218 0.71400 0.04681 1.00000
  O5 O 0.63756 0.28125 0.45161 1.00000
  O6 O 0.13195 0.26105 0.19156 1.00000
  O7 O 0.65055 0.26592 0.92680 1.00000
  O8 O 0.14025 0.29316 0.69087 1.00000

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