Li2Mn3(BO3)3

Alexandria ALEX

Alex-ID: agm005268632 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Li2Mn3(BO3)3

Alex-ID

agm005268632

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

751.71

Å³

晶胞参数 a

8.8184

晶胞参数 b

8.8184

晶胞参数 c

14.3973

α 角

90.00

β 角

90.00

γ 角

42.18

组成

元素组成（原子分数）

组成信息

化学式

Li2Mn3(BO3)3

8.00 · 11.8%

12.00 · 17.6%

36.00 · 52.9%

能量与稳定性

凸包上方能量

0.0771

eV/atom

形成能

-2.4257

eV/atom

校正后总能量

-548.9179

原始总能量

-503.4652

电子结构

间接带隙

0.0000

直接带隙

0.0399

费米能级态密度

23.9432

总磁矩

56.0000

μB

其他信息

原型 ID

A2B3C3D9_48_spg8

分解产物

LiBO2 LiMnBO3 Mn2BO4

计算时间

2024-10-18 08:19:33

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: agm005268632).

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 agm005268632
data_agm005268632
_cell_length_a     8.81844
_cell_length_b     8.81844
_cell_length_c     14.39731
_cell_angle_alpha  90.00075
_cell_angle_beta   90.00075
_cell_angle_gamma  42.17565
_cell_volume       751.71005
_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 0.14547 0.14547 0.48993 1.00000
  Li2 Li 0.17085 0.17085 0.86055 1.00000
  Li3 Li 0.39646 0.39646 0.98543 1.00000
  Li4 Li 0.68564 0.68564 0.15186 1.00000
  Li5 Li 0.42068 0.42068 0.36132 1.00000
  Li6 Li 0.64728 0.64728 0.48911 1.00000
  Li7 Li 0.89416 0.89416 0.99206 1.00000
  Li8 Li 0.93540 0.93540 0.64913 1.00000
  Mn1 Mn 0.32887 0.83968 0.31106 1.00000
  Mn2 Mn 0.31987 0.82307 0.00552 1.00000
  Mn3 Mn 0.09340 0.59356 0.18370 1.00000
  Mn4 Mn 0.08273 0.58611 0.81090 1.00000
  Mn5 Mn 0.07313 0.57079 0.50565 1.00000
  Mn6 Mn 0.34667 0.83982 0.68380 1.00000
  Mn7 Mn 0.83982 0.34667 0.68380 1.00000
  Mn8 Mn 0.57079 0.07313 0.50565 1.00000
  Mn9 Mn 0.58611 0.08273 0.81090 1.00000
  Mn10 Mn 0.59356 0.09340 0.18370 1.00000
  Mn11 Mn 0.82307 0.31987 0.00552 1.00000
  Mn12 Mn 0.83968 0.32887 0.31106 1.00000
  B1 B 0.24954 0.24954 0.33735 1.00000
  B2 B 0.24506 0.24506 0.66588 1.00000
  B3 B 0.00253 0.50335 0.00027 1.00000
  B4 B 0.25426 0.75386 0.50018 1.00000
  B5 B 0.49796 0.49796 0.16602 1.00000
  B6 B 0.49733 0.49733 0.83618 1.00000
  B7 B 0.74612 0.74612 0.33291 1.00000
  B8 B 0.75386 0.25426 0.50018 1.00000
  B9 B 0.50335 0.00253 0.00027 1.00000
  B10 B 0.75172 0.75172 0.66357 1.00000
  B11 B 0.99966 0.99966 0.16160 1.00000
  B12 B 0.99887 0.99887 0.83459 1.00000
  O1 O 0.06940 0.06940 0.78173 1.00000
  O2 O 0.01187 0.01187 0.25691 1.00000
  O3 O 0.00372 0.00372 0.93035 1.00000
  O4 O 0.06602 0.06602 0.10243 1.00000
  O5 O 0.17129 0.17129 0.30368 1.00000
  O6 O 0.16588 0.16588 0.62892 1.00000
  O7 O 0.23019 0.76891 0.59561 1.00000
  O8 O 0.41470 0.95117 0.94877 1.00000
  O9 O 0.07727 0.57957 0.95603 1.00000
  O10 O 0.33212 0.82734 0.45634 1.00000
  O11 O 0.20109 0.66701 0.44881 1.00000
  O12 O 0.51738 0.98011 0.09550 1.00000
  O13 O 0.42070 0.42070 0.12599 1.00000
  O14 O 0.31103 0.31103 0.60835 1.00000
  O15 O 0.41618 0.41618 0.81135 1.00000
  O16 O 0.50549 0.50549 0.26290 1.00000
  O17 O 0.51502 0.51502 0.93093 1.00000
  O18 O 0.55814 0.55814 0.77026 1.00000
  O19 O 0.56740 0.56740 0.11126 1.00000
  O20 O 0.67382 0.67382 0.62594 1.00000
  O21 O 0.26093 0.26093 0.43299 1.00000
  O22 O 0.25485 0.25485 0.76259 1.00000
  O23 O 0.31755 0.31755 0.27999 1.00000
  O24 O 0.66750 0.66750 0.29566 1.00000
  O25 O 0.98011 0.51738 0.09550 1.00000
  O26 O 0.66701 0.20109 0.44881 1.00000
  O27 O 0.82734 0.33212 0.45634 1.00000
  O28 O 0.57957 0.07727 0.95603 1.00000
  O29 O 0.95117 0.41470 0.94877 1.00000
  O30 O 0.76891 0.23019 0.59561 1.00000
  O31 O 0.80968 0.80968 0.27031 1.00000
  O32 O 0.75772 0.75772 0.42795 1.00000
  O33 O 0.76216 0.76216 0.75898 1.00000
  O34 O 0.82024 0.82024 0.60585 1.00000
  O35 O 0.92074 0.92074 0.12650 1.00000
  O36 O 0.92374 0.92374 0.79009 1.00000

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