LiY(MoO4)2

Alexandria ALEX

Alex-ID: agm005281139 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiY(MoO4)2

Alex-ID

agm005281139

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

320.09

Å³

晶胞参数 a

5.2509

晶胞参数 b

6.8594

晶胞参数 c

10.1665

α 角

99.13

β 角

101.11

γ 角

112.77

组成

元素组成（原子分数）

组成信息

化学式

LiY(MoO4)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

0.0589

eV/atom

形成能

-2.5569

eV/atom

校正后总能量

-200.7750

原始总能量

-175.4143

电子结构

间接带隙

3.2001

直接带隙

3.2310

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_90_spg2

分解产物

Li2MoO4 Y2(MoO4)3

计算时间

2023-05-09 22:07:17.501952

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: agm005281139).

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 agm005281139
data_agm005281139
_cell_length_a     5.25085
_cell_length_b     6.85940
_cell_length_c     10.16645
_cell_angle_alpha  99.13402
_cell_angle_beta   101.11121
_cell_angle_gamma  112.77469
_cell_volume       320.08634
_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 0.21897 0.14817 0.95327 1.00000
  Li2 Li 0.78103 0.85183 0.04673 1.00000
  Y1 Y 0.19354 0.31885 0.56379 1.00000
  Y2 Y 0.80646 0.68115 0.43621 1.00000
  Mo1 Mo 0.94701 0.61290 0.79901 1.00000
  Mo2 Mo 0.05299 0.38710 0.20099 1.00000
  Mo3 Mo 0.44545 0.04844 0.30669 1.00000
  Mo4 Mo 0.55455 0.95156 0.69331 1.00000
  O1 O 0.09495 0.41817 0.76622 1.00000
  O2 O 0.90505 0.58183 0.23378 1.00000
  O3 O 0.24216 0.88061 0.84841 1.00000
  O4 O 0.75784 0.11939 0.15159 1.00000
  O5 O 0.67408 0.57929 0.63696 1.00000
  O6 O 0.32592 0.42071 0.36304 1.00000
  O7 O 0.22430 0.03743 0.14621 1.00000
  O8 O 0.77570 0.96257 0.85379 1.00000
  O9 O 0.52791 0.81852 0.29458 1.00000
  O10 O 0.47209 0.18148 0.70542 1.00000
  O11 O 0.79106 0.58386 0.93626 1.00000
  O12 O 0.20894 0.41614 0.06374 1.00000
  O13 O 0.77144 0.30098 0.41378 1.00000
  O14 O 0.22856 0.69902 0.58622 1.00000
  O15 O 0.20073 0.00813 0.41934 1.00000
  O16 O 0.79927 0.99187 0.58066 1.00000

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