LiAlFe(MoO4)3

Alexandria ALEX

Alex-ID: agm010956841 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiAlFe(MoO4)3

Alex-ID

agm010956841

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

516.45

Å³

晶胞参数 a

6.9072

晶胞参数 b

8.3817

晶胞参数 c

9.7290

α 角

96.33

β 角

107.49

γ 角

101.97

组成

元素组成（原子分数）

组成信息

化学式

LiAlFe(MoO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0107

eV/atom

形成能

-2.2803

eV/atom

校正后总能量

-294.3183

原始总能量

-250.8114

电子结构

间接带隙

2.3427

直接带隙

2.3537

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD3E12_2_spg2

分解产物

Al2(MoO4)3 Fe2(MoO4)3 Li2MoO4 LiAl5O8 MoO2

计算时间

2025-02-05 14:48:37

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: agm010956841).

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 agm010956841
data_agm010956841
_cell_length_a     6.90721
_cell_length_b     8.38169
_cell_length_c     9.72902
_cell_angle_alpha  96.32716
_cell_angle_beta   107.49169
_cell_angle_gamma  101.97333
_cell_volume       516.45487
_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 0.47512 0.89671 0.21763 1.00000
  Li2 Li 0.52488 0.10329 0.78237 1.00000
  Al1 Al 0.75328 0.70023 0.40619 1.00000
  Al2 Al 0.24672 0.29977 0.59381 1.00000
  Fe1 Fe 0.04640 0.69890 0.99713 1.00000
  Fe2 Fe 0.95360 0.30110 0.00287 1.00000
  Mo1 Mo 0.52789 0.31185 0.12940 1.00000
  Mo2 Mo 0.99546 0.01317 0.73623 1.00000
  Mo3 Mo 0.20682 0.60426 0.35459 1.00000
  Mo4 Mo 0.00454 0.98683 0.26377 1.00000
  Mo5 Mo 0.47211 0.68815 0.87060 1.00000
  Mo6 Mo 0.79318 0.39574 0.64541 1.00000
  O1 O 0.15481 0.11445 0.43792 1.00000
  O2 O 0.84519 0.88555 0.56208 1.00000
  O3 O 0.93263 0.47878 0.83679 1.00000
  O4 O 0.52919 0.27705 0.62103 1.00000
  O5 O 0.25885 0.30202 0.03581 1.00000
  O6 O 0.16400 0.86558 0.20426 1.00000
  O7 O 0.53595 0.14405 0.22307 1.00000
  O8 O 0.23530 0.14735 0.72556 1.00000
  O9 O 0.35351 0.71703 0.01220 1.00000
  O10 O 0.93520 0.11540 0.13659 1.00000
  O11 O 0.65556 0.50694 0.25989 1.00000
  O12 O 0.83600 0.13442 0.79574 1.00000
  O13 O 0.06480 0.88460 0.86341 1.00000
  O14 O 0.06737 0.52122 0.16321 1.00000
  O15 O 0.04755 0.70826 0.43086 1.00000
  O16 O 0.75848 0.56534 0.55353 1.00000
  O17 O 0.46405 0.85595 0.77693 1.00000
  O18 O 0.47081 0.72295 0.37897 1.00000
  O19 O 0.74115 0.69798 0.96419 1.00000
  O20 O 0.64649 0.28297 0.98780 1.00000
  O21 O 0.76470 0.85265 0.27444 1.00000
  O22 O 0.34444 0.49306 0.74011 1.00000
  O23 O 0.95245 0.29174 0.56914 1.00000
  O24 O 0.24152 0.43466 0.44647 1.00000

获取直接链接