Li3MnBAsO7

Alexandria ALEX

Alex-ID: agm003281981 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Li3MnBAsO7

Alex-ID

agm003281981

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

294.19

Å³

晶胞参数 a

5.0920

晶胞参数 b

6.8457

晶胞参数 c

8.4800

α 角

90.00

β 角

95.60

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li3MnBAsO7

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0920

eV/atom

形成能

-2.2381

eV/atom

校正后总能量

-180.0819

原始总能量

-166.8881

电子结构

间接带隙

1.2185

直接带隙

1.2936

费米能级态密度

-0.0082

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD3E7_8_spg11

分解产物

Mn2AsO5 Mn2O3 MnO2 Li3B7O12 Li3AsO4

计算时间

2022-01-16 05:11:14.991477

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: agm003281981).

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 agm003281981
data_agm003281981
_cell_length_a     5.09203
_cell_length_b     6.84571
_cell_length_c     8.48005
_cell_angle_alpha  90.00000
_cell_angle_beta   95.59757
_cell_angle_gamma  90.00000
_cell_volume       294.19286
_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 0.72515 0.25000 0.59697 1.00000
  Li2 Li 0.27485 0.75000 0.40303 1.00000
  Li3 Li 0.24843 0.00242 0.73470 1.00000
  Li4 Li 0.24843 0.49758 0.73470 1.00000
  Li5 Li 0.75157 0.50242 0.26530 1.00000
  Li6 Li 0.75157 0.99758 0.26530 1.00000
  Mn1 Mn 0.71643 0.75000 0.81417 1.00000
  Mn2 Mn 0.28357 0.25000 0.18583 1.00000
  B1 B 0.80454 0.75000 0.53799 1.00000
  B2 B 0.19546 0.25000 0.46201 1.00000
  As1 As 0.75465 0.25000 0.91710 1.00000
  As2 As 0.24535 0.75000 0.08290 1.00000
  O1 O 0.12375 0.25000 0.61104 1.00000
  O2 O 0.87625 0.75000 0.38896 1.00000
  O3 O 0.54828 0.75000 0.58354 1.00000
  O4 O 0.45172 0.25000 0.41646 1.00000
  O5 O 0.99338 0.75000 0.67250 1.00000
  O6 O 0.00662 0.25000 0.32750 1.00000
  O7 O 0.09247 0.25000 0.96569 1.00000
  O8 O 0.90753 0.75000 0.03431 1.00000
  O9 O 0.37185 0.75000 0.90217 1.00000
  O10 O 0.62815 0.25000 0.09783 1.00000
  O11 O 0.65836 0.06005 0.79283 1.00000
  O12 O 0.65836 0.43995 0.79283 1.00000
  O13 O 0.34164 0.56005 0.20717 1.00000
  O14 O 0.34164 0.93995 0.20717 1.00000

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