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Mn2Al2Tc

Alexandria ALEX

Alex-ID: agm002954095 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mn2Al2Tc
Alex-ID
agm002954095
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
140.02
ų
晶胞参数 a
5.9689
Å
晶胞参数 b
5.9689
Å
晶胞参数 c
3.9301
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mn2Al2Tc
Mn
4.00 · 40.0%
Tc
2.00 · 20.0%
Al
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3802
eV/atom
形成能
0.0572
eV/atom
校正后总能量
-71.8205
eV
原始总能量
-71.8205
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
6.0245
总磁矩
2.0201
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Mn2Al AlTc2 Al2Tc

计算时间

2017-08-14 18:06:59

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: agm002954095).

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 agm002954095
data_agm002954095
_cell_length_a     5.96888
_cell_length_b     5.96888
_cell_length_c     3.93011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.02021
_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
  Mn1 Mn 0.37519 0.87519 0.00000 1.00000
  Mn2 Mn 0.87519 0.62481 0.00000 1.00000
  Mn3 Mn 0.62481 0.12481 0.00000 1.00000
  Mn4 Mn 0.12481 0.37519 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.17598 0.67598 0.50000 1.00000
  Al2 Al 0.67598 0.82402 0.50000 1.00000
  Al3 Al 0.82402 0.32402 0.50000 1.00000
  Al4 Al 0.32402 0.17598 0.50000 1.00000
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