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LiInMoO5

Alexandria ALEX

Alex-ID: agm005065705 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LiInMoO5
Alex-ID
agm005065705
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
233.90
ų
晶胞参数 a
6.1794
Å
晶胞参数 b
6.1794
Å
晶胞参数 c
7.4763
Å
α 角
101.31
°
β 角
101.31
°
γ 角
117.70
°

组成

元素组成（原子分数）
组成信息
化学式
LiInMoO5
Li
2.00 · 12.5%
In
2.00 · 12.5%
Mo
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1045
eV/atom
形成能
-2.0543
eV/atom
校正后总能量
-113.4805
eV
原始总能量
-99.3956
eV

电子结构

间接带隙
2.2993
eV
直接带隙
2.3416
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_248_spg15

分解产物

Li2MoO4 In2O3 In2(MoO4)3

计算时间

2022-07-12 21:27:13.353461

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: agm005065705).

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 agm005065705
data_agm005065705
_cell_length_a     6.17940
_cell_length_b     6.17940
_cell_length_c     7.47635
_cell_angle_alpha  101.30921
_cell_angle_beta   101.30921
_cell_angle_gamma  117.69903
_cell_volume       233.90068
_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 0.25855 0.74145 0.25000 1.00000
  Li2 Li 0.74145 0.25855 0.75000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.71101 0.28899 0.25000 1.00000
  Mo2 Mo 0.28899 0.71101 0.75000 1.00000
  O1 O 0.07874 0.92126 0.25000 1.00000
  O2 O 0.92126 0.07874 0.75000 1.00000
  O3 O 0.97559 0.35671 0.15382 1.00000
  O4 O 0.02441 0.64329 0.84618 1.00000
  O5 O 0.64329 0.02441 0.34618 1.00000
  O6 O 0.35671 0.97559 0.65382 1.00000
  O7 O 0.79010 0.56556 0.44131 1.00000
  O8 O 0.20990 0.43444 0.55869 1.00000
  O9 O 0.43444 0.20990 0.05869 1.00000
  O10 O 0.56556 0.79010 0.94131 1.00000
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