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Mg2TaTc

Alexandria ALEX

Alex-ID: agm002851238 · 空间群: I-42d (#122)

基础信息

化学式
Mg2TaTc
Alex-ID
agm002851238
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
148.58
ų
晶胞参数 a
7.4894
Å
晶胞参数 b
7.4894
Å
晶胞参数 c
5.9214
Å
α 角
50.77
°
β 角
50.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2TaTc
Mg
4.00 · 50.0%
Tc
2.00 · 25.0%
Ta
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0903
eV/atom
形成能
0.8420
eV/atom
校正后总能量
-44.0798
eV
原始总能量
-44.0798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
8.3513
总磁矩
0.7634
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

TaTc Mg

计算时间

2017-01-03 22:29:27

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: agm002851238).

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 agm002851238
data_agm002851238
_cell_length_a     7.48942
_cell_length_b     7.48942
_cell_length_c     5.92136
_cell_angle_alpha  50.77201
_cell_angle_beta   50.77201
_cell_angle_gamma  90.00000
_cell_volume       148.58120
_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 0.60238 0.12500 0.25000 1.00000
  Mg2 Mg 0.14762 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.39762 0.75000 1.00000
  Mg4 Mg 0.87500 0.85238 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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