Li2MnFe(BO3)2

Alexandria ALEX

Alex-ID: agm005290153 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2MnFe(BO3)2

Alex-ID

agm005290153

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

252.03

Å³

晶胞参数 a

5.1613

晶胞参数 b

6.0043

晶胞参数 c

9.1383

α 角

103.96

β 角

89.16

γ 角

112.98

组成

元素组成（原子分数）

组成信息

化学式

Li2MnFe(BO3)2

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-2.4512

eV/atom

校正后总能量

-187.9568

原始总能量

-170.7016

电子结构

间接带隙

2.9711

直接带隙

2.9711

费米能级态密度

0.0000

总磁矩

17.9116

μB

其他信息

原型 ID

ABC2D2E6_16_spg2

分解产物

LiFeBO3 LiMnBO3

计算时间

2022-12-12 22:23:05.929871

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: agm005290153).

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 agm005290153
data_agm005290153
_cell_length_a     5.16133
_cell_length_b     6.00430
_cell_length_c     9.13833
_cell_angle_alpha  103.95568
_cell_angle_beta   89.16270
_cell_angle_gamma  112.97645
_cell_volume       252.03080
_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 0.25335 0.68003 0.18827 1.00000
  Li2 Li 0.74665 0.31997 0.81175 1.00000
  Li3 Li 0.75045 0.67110 0.68670 1.00000
  Li4 Li 0.24955 0.32891 0.31330 1.00000
  Mn1 Mn 0.71600 0.24101 0.12586 1.00000
  Mn2 Mn 0.28399 0.75899 0.87414 1.00000
  Fe1 Fe 0.79112 0.76327 0.37942 1.00000
  Fe2 Fe 0.20892 0.23673 0.62055 1.00000
  B1 B 0.76651 0.73710 0.04055 1.00000
  B2 B 0.23348 0.26291 0.95945 1.00000
  B3 B 0.27276 0.73976 0.53593 1.00000
  B4 B 0.72725 0.26023 0.46407 1.00000
  O1 O 0.55657 0.83120 0.06836 1.00000
  O2 O 0.44340 0.16881 0.93165 1.00000
  O3 O 0.05322 0.82496 0.56413 1.00000
  O4 O 0.94677 0.17499 0.43587 1.00000
  O5 O 0.36555 0.70652 0.39318 1.00000
  O6 O 0.63447 0.29348 0.60682 1.00000
  O7 O 0.87160 0.67339 0.15703 1.00000
  O8 O 0.12840 0.32664 0.84297 1.00000
  O9 O 0.38275 0.67901 0.65129 1.00000
  O10 O 0.61728 0.32099 0.34871 1.00000
  O11 O 0.14322 0.30247 0.10285 1.00000
  O12 O 0.85675 0.69754 0.89715 1.00000

获取直接链接