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AcMg5Tl2

Alexandria ALEX

Alex-ID: agm003476582 · 空间群: Immm (#71)

基础信息

化学式
AcMg5Tl2
Alex-ID
agm003476582
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
215.02
ų
晶胞参数 a
4.5894
Å
晶胞参数 b
7.3259
Å
晶胞参数 c
7.3259
Å
α 角
71.06
°
β 角
71.75
°
γ 角
71.75
°

组成

元素组成(原子分数)
组成信息
化学式
AcMg5Tl2
Ac
1.00 · 12.5%
Mg
5.00 · 62.5%
Tl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.1439
eV/atom
校正后总能量
-17.9652
eV
原始总能量
-17.9652
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
3.2073
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_53_spg71

分解产物

AcMg3Tl2 Mg

计算时间

2022-02-21 03:24:48.435537

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: agm003476582).

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 agm003476582
data_agm003476582
_cell_length_a     4.58939
_cell_length_b     7.32589
_cell_length_c     7.32589
_cell_angle_alpha  71.05621
_cell_angle_beta   71.74593
_cell_angle_gamma  71.74593
_cell_volume       215.01908
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.64534 0.53596 0.17336 1.00000
  Mg3 Mg 0.35466 0.46404 0.82664 1.00000
  Mg4 Mg 0.35466 0.82664 0.46404 1.00000
  Mg5 Mg 0.64534 0.17336 0.53596 1.00000
  Tl1 Tl 0.73638 0.76362 0.76362 1.00000
  Tl2 Tl 0.26362 0.23638 0.23638 1.00000
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