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Mg5Tl2

Alexandria ALEX

Alex-ID: agm003288564 · 空间群: C2/c (#15)

基础信息

化学式
Mg5Tl2
Alex-ID
agm003288564
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
333.40
ų
晶胞参数 a
5.5001
Å
晶胞参数 b
8.3201
Å
晶胞参数 c
7.8132
Å
α 角
94.66
°
β 角
110.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5Tl2
Mg
10.00 · 71.4%
Tl
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-0.0268
eV/atom
校正后总能量
-25.7863
eV
原始总能量
-25.7863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0423
eV
费米能级态密度
4.3073
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_159_spg15

分解产物

Mg3Tl Mg2Tl

计算时间

2022-01-15 20:09:30.088179

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: agm003288564).

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 agm003288564
data_agm003288564
_cell_length_a     5.50014
_cell_length_b     8.32007
_cell_length_c     7.81317
_cell_angle_alpha  94.66026
_cell_angle_beta   110.60838
_cell_angle_gamma  90.00000
_cell_volume       333.39988
_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
  Mg1 Mg 0.32072 0.46356 0.28898 1.00000
  Mg2 Mg 0.03174 0.03644 0.71102 1.00000
  Mg3 Mg 0.11993 0.68376 0.57144 1.00000
  Mg4 Mg 0.54849 0.81624 0.42856 1.00000
  Mg5 Mg 0.88007 0.31624 0.42856 1.00000
  Mg6 Mg 0.45151 0.18376 0.57144 1.00000
  Mg7 Mg 0.96826 0.96356 0.28898 1.00000
  Mg8 Mg 0.67928 0.53644 0.71102 1.00000
  Mg9 Mg 0.81254 0.25000 1.00000 1.00000
  Mg10 Mg 0.18746 0.75000 0.00000 1.00000
  Tl1 Tl 0.23174 0.39440 0.84229 1.00000
  Tl2 Tl 0.38945 0.10560 0.15771 1.00000
  Tl3 Tl 0.76826 0.60560 0.15771 1.00000
  Tl4 Tl 0.61055 0.89440 0.84229 1.00000
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