LiMn2(BO3)2

Alexandria ALEX

Alex-ID: agm003228115 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMn2(BO3)2

Alex-ID

agm003228115

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

251.91

Å³

晶胞参数 a

5.8687

晶胞参数 b

9.2325

晶胞参数 c

5.2460

α 角

91.88

β 角

111.71

γ 角

105.37

组成

元素组成（原子分数）

组成信息

化学式

LiMn2(BO3)2

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0676

eV/atom

形成能

-2.4294

eV/atom

校正后总能量

-180.1618

原始总能量

-165.0109

电子结构

间接带隙

0.0841

直接带隙

0.0841

费米能级态密度

3.5934

总磁矩

18.0000

μB

其他信息

原型 ID

AB2C2D6_35_spg2

分解产物

LiBO2 Mn2BO4

计算时间

2021-12-10 02:36:24.927977

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: agm003228115).

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 agm003228115
data_agm003228115
_cell_length_a     5.86875
_cell_length_b     9.23250
_cell_length_c     5.24601
_cell_angle_alpha  91.87898
_cell_angle_beta   111.70624
_cell_angle_gamma  105.37149
_cell_volume       251.91354
_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 0.66606 0.19091 0.25524 1.00000
  Li2 Li 0.33394 0.80909 0.74476 1.00000
  Mn1 Mn 0.74890 0.39556 0.76821 1.00000
  Mn2 Mn 0.75346 0.87762 0.27068 1.00000
  Mn3 Mn 0.24654 0.12237 0.72933 1.00000
  Mn4 Mn 0.25108 0.60445 0.23179 1.00000
  B1 B 0.74355 0.05965 0.77295 1.00000
  B2 B 0.73576 0.53409 0.27060 1.00000
  B3 B 0.26424 0.46591 0.72940 1.00000
  B4 B 0.25645 0.94035 0.22704 1.00000
  O1 O 0.83654 0.07846 0.56000 1.00000
  O2 O 0.87633 0.56509 0.10155 1.00000
  O3 O 0.71737 0.40377 0.38471 1.00000
  O4 O 0.67881 0.18102 0.86971 1.00000
  O5 O 0.61434 0.64022 0.29751 1.00000
  O6 O 0.30190 0.07448 0.12751 1.00000
  O7 O 0.69811 0.92551 0.87248 1.00000
  O8 O 0.38566 0.35978 0.70250 1.00000
  O9 O 0.32120 0.81897 0.13028 1.00000
  O10 O 0.28263 0.59623 0.61529 1.00000
  O11 O 0.12367 0.43491 0.89846 1.00000
  O12 O 0.16347 0.92155 0.43999 1.00000

获取直接链接