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Li(MoO3)2

Alexandria ALEX

Alex-ID: agm005658488 · 空间群: C2/m (#12)

基础信息

化学式
Li(MoO3)2
Alex-ID
agm005658488
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
138.18
ų
晶胞参数 a
3.4472
Å
晶胞参数 b
5.4150
Å
晶胞参数 c
7.8099
Å
α 角
90.87
°
β 角
90.00
°
γ 角
108.56
°

组成

元素组成(原子分数)
组成信息
化学式
Li(MoO3)2
Li
1.00 · 11.1%
Mo
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1862
eV/atom
形成能
-1.9726
eV/atom
校正后总能量
-71.0782
eV
原始总能量
-59.8025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
1.1494
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C6_693_spg12

分解产物

Li2MoO4 MoO3 MoO2

计算时间

2023-07-08 14:48:09.540340

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: agm005658488).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005658488
data_agm005658488
_cell_length_a     3.44717
_cell_length_b     5.41502
_cell_length_c     7.80986
_cell_angle_alpha  90.86788
_cell_angle_beta   90.00002
_cell_angle_gamma  108.55999
_cell_volume       138.18322
_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 0.00000 0.50000 1.00000
  Mo1 Mo 0.27628 0.55256 0.78743 1.00000
  Mo2 Mo 0.72372 0.44744 0.21257 1.00000
  O1 O 0.11318 0.22636 0.71940 1.00000
  O2 O 0.18803 0.37606 0.10271 1.00000
  O3 O 0.81197 0.62394 0.89729 1.00000
  O4 O 0.37960 0.75921 0.61011 1.00000
  O5 O 0.62040 0.24079 0.38989 1.00000
  O6 O 0.88682 0.77364 0.28060 1.00000
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