Li2FeBO4

Alexandria ALEX

Alex-ID: agm005229906 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li2FeBO4

Alex-ID

agm005229906

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

362.45

Å³

晶胞参数 a

5.1280

晶胞参数 b

6.6683

晶胞参数 c

10.6687

α 角

83.46

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2FeBO4

8.00 · 25.0%

4.00 · 12.5%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0226

eV/atom

形成能

-2.3755

eV/atom

校正后总能量

-231.2182

原始总能量

-209.0496

电子结构

间接带隙

2.3894

直接带隙

2.3894

费米能级态密度

0.0000

总磁矩

19.9907

μB

其他信息

原型 ID

ABC2D4_65_spg14

分解产物

Li3Fe(BO3)2 LiFeO2

计算时间

2024-10-18 07:57:00

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: agm005229906).

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 agm005229906
data_agm005229906
_cell_length_a     5.12803
_cell_length_b     6.66834
_cell_length_c     10.66871
_cell_angle_alpha  83.46469
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.45050
_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 0.63988 0.89145 0.78859 1.00000
  Li2 Li 0.86012 0.89145 0.28859 1.00000
  Li3 Li 0.81918 0.78581 0.57172 1.00000
  Li4 Li 0.68082 0.78581 0.07172 1.00000
  Li5 Li 0.31918 0.21419 0.92828 1.00000
  Li6 Li 0.18082 0.21419 0.42828 1.00000
  Li7 Li 0.13988 0.10855 0.71141 1.00000
  Li8 Li 0.36012 0.10855 0.21141 1.00000
  Fe1 Fe 0.84438 0.49788 0.85061 1.00000
  Fe2 Fe 0.34438 0.50212 0.64939 1.00000
  Fe3 Fe 0.65562 0.49788 0.35061 1.00000
  Fe4 Fe 0.15562 0.50212 0.14939 1.00000
  B1 B 0.18608 0.80471 0.93612 1.00000
  B2 B 0.31392 0.80471 0.43612 1.00000
  B3 B 0.68608 0.19529 0.56388 1.00000
  B4 B 0.81392 0.19529 0.06388 1.00000
  O1 O 0.29824 0.95285 0.85701 1.00000
  O2 O 0.20176 0.95285 0.35701 1.00000
  O3 O 0.92120 0.74615 0.92309 1.00000
  O4 O 0.57880 0.74615 0.42309 1.00000
  O5 O 0.17378 0.70233 0.53634 1.00000
  O6 O 0.64205 0.61835 0.71442 1.00000
  O7 O 0.32622 0.70233 0.03634 1.00000
  O8 O 0.85795 0.61835 0.21442 1.00000
  O9 O 0.14205 0.38165 0.78558 1.00000
  O10 O 0.67378 0.29767 0.96366 1.00000
  O11 O 0.35795 0.38165 0.28558 1.00000
  O12 O 0.82622 0.29767 0.46366 1.00000
  O13 O 0.42120 0.25385 0.57691 1.00000
  O14 O 0.07880 0.25385 0.07691 1.00000
  O15 O 0.79824 0.04715 0.64299 1.00000
  O16 O 0.70176 0.04715 0.14299 1.00000

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