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Li(Mg3Tl)2

Alexandria ALEX

Alex-ID: agm005675673 · 空间群: C2/m (#12)

基础信息

化学式
Li(Mg3Tl)2
Alex-ID
agm005675673
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
205.18
ų
晶胞参数 a
4.4818
Å
晶胞参数 b
5.5155
Å
晶胞参数 c
9.5635
Å
α 角
106.60
°
β 角
90.00
°
γ 角
113.97
°

组成

元素组成(原子分数)
组成信息
化学式
Li(Mg3Tl)2
Li
1.00 · 11.1%
Mg
6.00 · 66.7%
Tl
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0231
eV/atom
形成能
-0.0547
eV/atom
校正后总能量
-16.7063
eV
原始总能量
-16.7063
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
3.7563
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_643_spg12

分解产物

Mg3Tl LiMgTl Mg

计算时间

2023-07-08 13:58:59.817289

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: agm005675673).

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 agm005675673
data_agm005675673
_cell_length_a     4.48179
_cell_length_b     5.51553
_cell_length_c     9.56347
_cell_angle_alpha  106.60302
_cell_angle_beta   90.00000
_cell_angle_gamma  113.97188
_cell_volume       205.17932
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.33424 0.66848 0.94540 1.00000
  Mg2 Mg 0.66576 0.33152 0.05460 1.00000
  Mg3 Mg 0.00181 0.00362 0.16728 1.00000
  Mg4 Mg 0.66830 0.33660 0.39043 1.00000
  Mg5 Mg 0.99819 0.99638 0.83272 1.00000
  Mg6 Mg 0.33170 0.66340 0.60957 1.00000
  Tl1 Tl 0.66182 0.32364 0.71681 1.00000
  Tl2 Tl 0.33818 0.67636 0.28319 1.00000
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