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Li2FeBO4

Alexandria ALEX

Alex-ID: agm005254052 · 空间群: C2/m (#12)

基础信息

化学式
Li2FeBO4
Alex-ID
agm005254052
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
157.96
ų
晶胞参数 a
5.0636
Å
晶胞参数 b
5.0636
Å
晶胞参数 c
6.1681
Å
α 角
88.98
°
β 角
88.98
°
γ 角
92.41
°

组成

元素组成(原子分数)
组成信息
化学式
Li2FeBO4
Li
4.00 · 25.0%
Fe
2.00 · 12.5%
B
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0959
eV/atom
形成能
-2.3022
eV/atom
校正后总能量
-114.4367
eV
原始总能量
-103.3524
eV

电子结构

间接带隙
1.3466
eV
直接带隙
1.3466
eV
费米能级态密度
-0.0004
总磁矩
9.9515
μB

其他信息

原型 ID

ABC2D4_48_spg20

分解产物

Li3Fe(BO3)2 LiFeO2

计算时间

2023-05-07 03:33:34.363809

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: agm005254052).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005254052
data_agm005254052
_cell_length_a     5.06358
_cell_length_b     5.06358
_cell_length_c     6.16808
_cell_angle_alpha  88.97690
_cell_angle_beta   88.97690
_cell_angle_gamma  92.41140
_cell_volume       157.95624
_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 0.32548 0.32548 0.29083 1.00000
  Li2 Li 0.17817 0.82183 0.50000 1.00000
  Li3 Li 0.82183 0.17817 0.50000 1.00000
  Li4 Li 0.67452 0.67452 0.70917 1.00000
  Fe1 Fe 0.19574 0.80426 0.00000 1.00000
  Fe2 Fe 0.80426 0.19574 0.00000 1.00000
  B1 B 0.31756 0.31756 0.74602 1.00000
  B2 B 0.68244 0.68244 0.25398 1.00000
  O1 O 0.19628 0.19628 0.97217 1.00000
  O2 O 0.19731 0.19731 0.56928 1.00000
  O3 O 0.61210 0.28099 0.75645 1.00000
  O4 O 0.28099 0.61210 0.75645 1.00000
  O5 O 0.38790 0.71901 0.24355 1.00000
  O6 O 0.71901 0.38790 0.24355 1.00000
  O7 O 0.80269 0.80269 0.43072 1.00000
  O8 O 0.80372 0.80372 0.02783 1.00000
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