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Mg5Ta

Alexandria ALEX

Alex-ID: agm005454971 · 空间群: Cm (#8)

基础信息

化学式
Mg5Ta
Alex-ID
agm005454971
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
125.90
ų
晶胞参数 a
5.9819
Å
晶胞参数 b
5.9819
Å
晶胞参数 c
7.6087
Å
α 角
76.04
°
β 角
76.04
°
γ 角
28.52
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5Ta
Mg
5.00 · 83.3%
Ta
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1920
eV/atom
形成能
0.1920
eV/atom
校正后总能量
-18.6737
eV
原始总能量
-18.6737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
3.1870
总磁矩
0.0021
μB

其他信息

原型 ID

AB5_2_spg8

分解产物

Ta Mg

计算时间

2023-03-21 11:39:45.414349

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: agm005454971).

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 agm005454971
data_agm005454971
_cell_length_a     5.98186
_cell_length_b     5.98186
_cell_length_c     7.60865
_cell_angle_alpha  76.04485
_cell_angle_beta   76.04485
_cell_angle_gamma  28.51990
_cell_volume       125.90464
_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 0.00134 0.00134 0.98829 1.00000
  Mg2 Mg 0.33672 0.33672 0.31559 1.00000
  Mg3 Mg 0.67441 0.67441 0.67180 1.00000
  Mg4 Mg 0.61059 0.61059 0.27899 1.00000
  Mg5 Mg 0.93705 0.93705 0.62467 1.00000
  Ta1 Ta 0.27323 0.27323 0.95399 1.00000
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