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Mg5AlTl6

Alexandria ALEX

Alex-ID: agm006111186 · 空间群: Immm (#71)

基础信息

化学式
Mg5AlTl6
Alex-ID
agm006111186
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
298.66
ų
晶胞参数 a
4.8479
Å
晶胞参数 b
8.9741
Å
晶胞参数 c
8.9741
Å
α 角
116.79
°
β 角
105.67
°
γ 角
105.67
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5AlTl6
Mg
5.00 · 41.7%
Al
1.00 · 8.3%
Tl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
0.0276
eV/atom
校正后总能量
-25.5847
eV
原始总能量
-25.5847
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
4.4280
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

MgAl19 Tl Mg2Tl

计算时间

2023-08-31 13:43:36.467899

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: agm006111186).

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 agm006111186
data_agm006111186
_cell_length_a     4.84788
_cell_length_b     8.97413
_cell_length_c     8.97413
_cell_angle_alpha  116.79056
_cell_angle_beta   105.67040
_cell_angle_gamma  105.67039
_cell_volume       298.65912
_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 0.50000 0.16416 0.83584 1.00000
  Mg2 Mg 1.00000 0.33231 0.66769 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.00000 0.66769 0.33231 1.00000
  Mg5 Mg 0.50000 0.83584 0.16416 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25030 0.08336 0.41723 1.00000
  Tl2 Tl 0.74970 0.58277 0.91664 1.00000
  Tl3 Tl 0.74948 0.24948 0.24948 1.00000
  Tl4 Tl 0.25052 0.75052 0.75052 1.00000
  Tl5 Tl 0.25030 0.41723 0.08336 1.00000
  Tl6 Tl 0.74970 0.91664 0.58277 1.00000
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