Li3(MoO4)2

Alexandria ALEX

Alex-ID: agm005648212 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Li3(MoO4)2

Alex-ID

agm005648212

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

322.52

Å³

晶胞参数 a

6.2940

晶胞参数 b

6.6607

晶胞参数 c

8.7289

α 角

90.00

β 角

90.00

γ 角

118.20

组成

元素组成（原子分数）

组成信息

化学式

Li3(MoO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1374

eV/atom

形成能

-2.0689

eV/atom

校正后总能量

-187.9290

原始总能量

-162.5684

电子结构

间接带隙

0.0000

直接带隙

0.0227

费米能级态密度

14.7089

总磁矩

2.1790

μB

其他信息

原型 ID

A2B3C8_25_spg64

分解产物

Li2MoO4 MoO3 LiO8

计算时间

2023-06-16 00:23:51.830602

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: agm005648212).

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 agm005648212
data_agm005648212
_cell_length_a     6.29404
_cell_length_b     6.66066
_cell_length_c     8.72893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.19531
_cell_volume       322.51713
_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 0.62723 0.75447 0.25000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.87277 0.24553 0.75000 1.00000
  Li4 Li 0.12723 0.75447 0.25000 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Li6 Li 0.37277 0.24553 0.75000 1.00000
  Mo1 Mo 0.62733 0.25466 0.11620 1.00000
  Mo2 Mo 0.87267 0.74534 0.61620 1.00000
  Mo3 Mo 0.12733 0.25466 0.38380 1.00000
  Mo4 Mo 0.37267 0.74534 0.88380 1.00000
  O1 O 0.61779 0.76893 0.00331 1.00000
  O2 O 0.65114 0.76893 0.49669 1.00000
  O3 O 0.98792 0.97585 0.75197 1.00000
  O4 O 0.74062 0.48125 0.71935 1.00000
  O5 O 0.51208 0.02415 0.25197 1.00000
  O6 O 0.75938 0.51875 0.21935 1.00000
  O7 O 0.11779 0.76893 0.49669 1.00000
  O8 O 0.84886 0.23107 0.99669 1.00000
  O9 O 0.15114 0.76893 0.00331 1.00000
  O10 O 0.88221 0.23107 0.50331 1.00000
  O11 O 0.01208 0.02415 0.24803 1.00000
  O12 O 0.48792 0.97585 0.74803 1.00000
  O13 O 0.25938 0.51875 0.28065 1.00000
  O14 O 0.24062 0.48125 0.78065 1.00000
  O15 O 0.34886 0.23107 0.50331 1.00000
  O16 O 0.38221 0.23107 0.99669 1.00000

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