LiAlNi(MoO4)3

Alexandria ALEX

Alex-ID: agm010938751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiAlNi(MoO4)3

Alex-ID

agm010938751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

508.62

Å³

晶胞参数 a

6.7645

晶胞参数 b

6.8609

晶胞参数 c

11.4783

α 角

77.64

β 角

85.82

γ 角

77.91

组成

元素组成（原子分数）

组成信息

化学式

LiAlNi(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

0.0039

eV/atom

形成能

-2.1832

eV/atom

校正后总能量

-285.4638

原始总能量

-243.0948

电子结构

间接带隙

3.2442

直接带隙

3.2733

费米能级态密度

0.0000

总磁矩

3.9841

μB

其他信息

原型 ID

ABCD3E12_3_spg2

分解产物

Al2(MoO4)3 NiMoO4 Li2MoO4

计算时间

2024-08-25 00:07:29.521280

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: agm010938751).

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 agm010938751
data_agm010938751
_cell_length_a     6.76455
_cell_length_b     6.86089
_cell_length_c     11.47834
_cell_angle_alpha  77.64321
_cell_angle_beta   85.81825
_cell_angle_gamma  77.91178
_cell_volume       508.61895
_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 0.67370 0.43797 0.58616 1.00000
  Li2 Li 0.32630 0.56203 0.41384 1.00000
  Al1 Al 0.30307 0.76909 0.62778 1.00000
  Al2 Al 0.69693 0.23091 0.37222 1.00000
  Ni1 Ni 0.69675 0.84034 0.97777 1.00000
  Ni2 Ni 0.30325 0.15966 0.02223 1.00000
  Mo1 Mo 0.20102 0.28623 0.68762 1.00000
  Mo2 Mo 0.79898 0.71377 0.31238 1.00000
  Mo3 Mo 0.74818 0.90585 0.64594 1.00000
  Mo4 Mo 0.25182 0.09415 0.35406 1.00000
  Mo5 Mo 0.74770 0.29994 0.05400 1.00000
  Mo6 Mo 0.25230 0.70006 0.94600 1.00000
  O1 O 0.68047 0.31310 0.20784 1.00000
  O2 O 0.31953 0.68690 0.79216 1.00000
  O3 O 0.28497 0.04912 0.63504 1.00000
  O4 O 0.71503 0.95088 0.36496 1.00000
  O5 O 0.71021 0.54840 0.96089 1.00000
  O6 O 0.28979 0.45160 0.03911 1.00000
  O7 O 0.61167 0.13720 0.99747 1.00000
  O8 O 0.38833 0.86280 0.00253 1.00000
  O9 O 0.00438 0.18351 0.04881 1.00000
  O10 O 0.99562 0.81649 0.95119 1.00000
  O11 O 0.68210 0.94708 0.79028 1.00000
  O12 O 0.31790 0.05292 0.20972 1.00000
  O13 O 0.33382 0.49127 0.60504 1.00000
  O14 O 0.66618 0.50873 0.39496 1.00000
  O15 O 0.01309 0.79935 0.63590 1.00000
  O16 O 0.98691 0.20065 0.36410 1.00000
  O17 O 0.24723 0.24363 0.84054 1.00000
  O18 O 0.75277 0.75637 0.15946 1.00000
  O19 O 0.59772 0.73168 0.61437 1.00000
  O20 O 0.40228 0.26832 0.38563 1.00000
  O21 O 0.70073 0.15331 0.54356 1.00000
  O22 O 0.29927 0.84669 0.45644 1.00000
  O23 O 0.93982 0.36234 0.66692 1.00000
  O24 O 0.06018 0.63766 0.33308 1.00000

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