LiFe4(BO3)4

Alexandria ALEX

Alex-ID: agm005282507 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiFe4(BO3)4

Alex-ID

agm005282507

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

245.23

Å³

晶胞参数 a

5.2139

晶胞参数 b

5.2923

晶胞参数 c

10.1848

α 角

88.07

β 角

87.95

γ 角

60.85

组成

元素组成（原子分数）

组成信息

化学式

LiFe4(BO3)4

1.00 · 4.8%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0560

eV/atom

形成能

-2.3235

eV/atom

校正后总能量

-170.7669

原始总能量

-151.4074

电子结构

间接带隙

1.7904

直接带隙

1.7972

费米能级态密度

0.0000

总磁矩

19.0060

μB

其他信息

原型 ID

AB4C4D12_21_spg1

分解产物

FeB4O7 Li3B7O12 Fe2O3 Fe2BO4

计算时间

2023-05-08 15:50:18.340138

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: agm005282507).

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 agm005282507
data_agm005282507
_cell_length_a     5.21391
_cell_length_b     5.29230
_cell_length_c     10.18482
_cell_angle_alpha  88.07312
_cell_angle_beta   87.95024
_cell_angle_gamma  60.84668
_cell_volume       245.23453
_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 0.67220 0.35050 0.15600 1.00000
  Fe1 Fe 0.67699 0.97202 0.37516 1.00000
  Fe2 Fe 0.01185 0.68002 0.12173 1.00000
  Fe3 Fe 0.00563 0.32977 0.88076 1.00000
  Fe4 Fe 0.31977 0.01490 0.63247 1.00000
  B1 B 0.34187 0.00224 0.12770 1.00000
  B2 B 0.00974 0.32301 0.37326 1.00000
  B3 B 0.99041 0.66889 0.63043 1.00000
  B4 B 0.66761 0.99667 0.87773 1.00000
  O1 O 0.26627 0.12661 0.43674 1.00000
  O2 O 0.09789 0.25360 0.07873 1.00000
  O3 O 0.57537 0.03065 0.17715 1.00000
  O4 O 0.97905 0.58709 0.33005 1.00000
  O5 O 0.70530 0.23163 0.88709 1.00000
  O6 O 0.79716 0.25435 0.34706 1.00000
  O7 O 0.21412 0.72531 0.64195 1.00000
  O8 O 0.35503 0.73998 0.12885 1.00000
  O9 O 0.00474 0.41073 0.67808 1.00000
  O10 O 0.40784 0.02402 0.82673 1.00000
  O11 O 0.87763 0.72717 0.92348 1.00000
  O12 O 0.72852 0.87218 0.57099 1.00000

获取直接链接