LiMn2(B4O7)2

Alexandria ALEX

Alex-ID: agm005263187 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

LiMn2(B4O7)2

Alex-ID

agm005263187

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

225.36

Å³

晶胞参数 a

5.1472

晶胞参数 b

6.4085

晶胞参数 c

8.3288

α 角

55.11

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

LiMn2(B4O7)2

1.00 · 4.0%

2.00 · 8.0%

8.00 · 32.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.1663

eV/atom

形成能

-2.5489

eV/atom

校正后总能量

-206.8088

原始总能量

-193.6150

电子结构

间接带隙

0.8713

直接带隙

1.1000

费米能级态密度

-0.0686

总磁矩

9.0000

μB

其他信息

原型 ID

AB2C8D14_5_spg6

分解产物

Li3B7O12 MnB4O7 Mn2B2O5 Mn2B

计算时间

2023-05-10 07:22:48.233282

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: agm005263187).

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 agm005263187
data_agm005263187
_cell_length_a     5.14718
_cell_length_b     6.40851
_cell_length_c     8.32880
_cell_angle_alpha  55.11366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.35959
_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 0.00000 0.34576 0.99239 1.00000
  Mn1 Mn 0.50000 0.80588 0.27790 1.00000
  Mn2 Mn 0.00000 0.07179 0.77515 1.00000
  B1 B 0.50000 0.07304 0.64204 1.00000
  B2 B 0.00000 0.75204 0.14706 1.00000
  B3 B 0.26271 0.32809 0.32049 1.00000
  B4 B 0.24351 0.69472 0.67563 1.00000
  B5 B 0.75649 0.69472 0.67563 1.00000
  B6 B 0.50000 0.29703 0.79985 1.00000
  B7 B 0.00000 0.94159 0.35386 1.00000
  B8 B 0.73729 0.32809 0.32049 1.00000
  O1 O 0.00000 0.96850 0.16531 1.00000
  O2 O 0.50000 0.06080 0.83054 1.00000
  O3 O 0.50000 0.78892 0.71494 1.00000
  O4 O 0.00000 0.73495 0.75272 1.00000
  O5 O 0.73188 0.41135 0.78466 1.00000
  O6 O 0.77126 0.81058 0.46741 1.00000
  O7 O 0.26812 0.41135 0.78466 1.00000
  O8 O 0.50000 0.27280 0.25394 1.00000
  O9 O 0.73070 0.20168 0.53513 1.00000
  O10 O 0.76729 0.60521 0.21891 1.00000
  O11 O 0.26930 0.20168 0.53513 1.00000
  O12 O 0.00000 0.23156 0.27941 1.00000
  O13 O 0.22874 0.81058 0.46741 1.00000
  O14 O 0.23271 0.60521 0.21891 1.00000

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