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Mn4Tc3

Alexandria ALEX

Alex-ID: agm005487579 · 空间群: I4/mmm (#139)

基础信息

化学式
Mn4Tc3
Alex-ID
agm005487579
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
89.59
ų
晶胞参数 a
13.0418
Å
晶胞参数 b
13.0418
Å
晶胞参数 c
13.0418
Å
α 角
168.41
°
β 角
168.41
°
γ 角
16.42
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4Tc3
Mn
4.00 · 57.1%
Tc
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1740
eV/atom
形成能
0.1034
eV/atom
校正后总能量
-67.0522
eV
原始总能量
-67.0522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
8.7573
总磁矩
0.4552
μB

其他信息

原型 ID

A3B4_126_spg139

分解产物

Mn2Tc Tc

计算时间

2023-03-19 12:33:35.215937

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: agm005487579).

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 agm005487579
data_agm005487579
_cell_length_a     13.04178
_cell_length_b     13.04178
_cell_length_c     13.04178
_cell_angle_alpha  168.40639
_cell_angle_beta   168.40639
_cell_angle_gamma  16.42406
_cell_volume       89.58686
_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 0.86276 0.86276 0.00000 1.00000
  Mn2 Mn 0.57343 0.57343 0.00000 1.00000
  Mn3 Mn 0.42657 0.42657 0.00000 1.00000
  Mn4 Mn 0.13724 0.13724 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.70926 0.70926 0.00000 1.00000
  Tc3 Tc 0.29074 0.29074 0.00000 1.00000
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