LiMo(PO4)2

Alexandria ALEX

Alex-ID: agm005241670 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiMo(PO4)2

Alex-ID

agm005241670

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

301.82

Å³

晶胞参数 a

8.3903

晶胞参数 b

5.0903

晶胞参数 c

7.1472

α 角

81.40

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiMo(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0570

eV/atom

形成能

-2.4775

eV/atom

校正后总能量

-185.9207

原始总能量

-167.6221

电子结构

间接带隙

1.3753

直接带隙

1.4159

费米能级态密度

-0.0003

总磁矩

1.9939

μB

其他信息

原型 ID

ABC2D8_70_spg14

分解产物

LiMo(PO4)2

计算时间

2022-12-12 22:23:24.344519

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: agm005241670).

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 agm005241670
data_agm005241670
_cell_length_a     8.39029
_cell_length_b     5.09028
_cell_length_c     7.14725
_cell_angle_alpha  81.39763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.81736
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  P1 P 0.18015 0.93349 0.23519 1.00000
  P2 P 0.68015 0.56651 0.26481 1.00000
  P3 P 0.81985 0.06651 0.76481 1.00000
  P4 P 0.31985 0.43349 0.73519 1.00000
  O1 O 0.36413 0.96275 0.26577 1.00000
  O2 O 0.09659 0.82185 0.41169 1.00000
  O3 O 0.63587 0.03725 0.73423 1.00000
  O4 O 0.90341 0.17815 0.58831 1.00000
  O5 O 0.11670 0.22374 0.15326 1.00000
  O6 O 0.61670 0.27626 0.34674 1.00000
  O7 O 0.84058 0.22635 0.93458 1.00000
  O8 O 0.34058 0.27365 0.56542 1.00000
  O9 O 0.40341 0.32185 0.91169 1.00000
  O10 O 0.13587 0.46275 0.76577 1.00000
  O11 O 0.86413 0.53725 0.23423 1.00000
  O12 O 0.59659 0.67815 0.08831 1.00000
  O13 O 0.65942 0.72635 0.43458 1.00000
  O14 O 0.15942 0.77365 0.06542 1.00000
  O15 O 0.38330 0.72374 0.65326 1.00000
  O16 O 0.88330 0.77626 0.84674 1.00000

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