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Mg2TiZn

Alexandria ALEX

Alex-ID: agm002851246 · 空间群: I-42d (#122)

基础信息

化学式
Mg2TiZn
Alex-ID
agm002851246
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
162.27
ų
晶胞参数 a
7.6045
Å
晶胞参数 b
7.6045
Å
晶胞参数 c
6.0653
Å
α 角
51.18
°
β 角
51.18
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2TiZn
Zn
2.00 · 25.0%
Mg
4.00 · 50.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4640
eV/atom
形成能
0.3702
eV/atom
校正后总能量
-21.7632
eV
原始总能量
-21.7632
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
5.4139
总磁矩
3.6848
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

TiZn Mg

计算时间

2017-01-03 21:31:38

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: agm002851246).

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 agm002851246
data_agm002851246
_cell_length_a     7.60446
_cell_length_b     7.60446
_cell_length_c     6.06528
_cell_angle_alpha  51.17940
_cell_angle_beta   51.17940
_cell_angle_gamma  90.00000
_cell_volume       162.26628
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.65774 0.12500 0.25000 1.00000
  Mg2 Mg 0.09226 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.34226 0.75000 1.00000
  Mg4 Mg 0.87500 0.90774 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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