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LiTl2MoO4

Alexandria ALEX

Alex-ID: agm004768321 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
LiTl2MoO4
Alex-ID
agm004768321
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
352.67
ų
晶胞参数 a
5.3174
Å
晶胞参数 b
6.4802
Å
晶胞参数 c
11.5336
Å
α 角
84.57
°
β 角
76.67
°
γ 角
65.78
°

组成

元素组成（原子分数）
组成信息
化学式
LiTl2MoO4
Li
2.00 · 12.5%
Tl
4.00 · 25.0%
Mo
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1959
eV/atom
形成能
-1.5691
eV/atom
校正后总能量
-99.7254
eV
原始总能量
-87.0451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3945
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_378_spg70

分解产物

Tl2MoO4 Li2MoO4 Tl

计算时间

2022-07-17 00:23:47.498295

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: agm004768321).

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 agm004768321
data_agm004768321
_cell_length_a     5.31736
_cell_length_b     6.48017
_cell_length_c     11.53356
_cell_angle_alpha  84.57307
_cell_angle_beta   76.67250
_cell_angle_gamma  65.77761
_cell_volume       352.66670
_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 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.14298 0.00000 0.71403 1.00000
  Tl2 Tl 0.85702 1.00000 0.28597 1.00000
  Tl3 Tl 0.60702 0.50000 0.78597 1.00000
  Tl4 Tl 0.89298 0.50000 0.21403 1.00000
  Mo1 Mo 0.25000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  O1 O 0.31897 0.83713 0.08916 1.00000
  O2 O 0.24527 0.16287 0.91084 1.00000
  O3 O 0.84389 0.83713 0.91084 1.00000
  O4 O 0.59187 0.16287 0.08916 1.00000
  O5 O 0.43103 0.66287 0.41084 1.00000
  O6 O 0.50473 0.33713 0.58916 1.00000
  O7 O 0.90611 0.66287 0.58916 1.00000
  O8 O 0.15813 0.33713 0.41084 1.00000
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