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Ti6Mn2Fe3

Alexandria ALEX

Alex-ID: agm040853784 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ti6Mn2Fe3
Alex-ID
agm040853784
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
147.43
ų
晶胞参数 a
16.8115
Å
晶胞参数 b
16.8115
Å
晶胞参数 c
16.8115
Å
α 角
169.85
°
β 角
169.85
°
γ 角
14.37
°

组成

元素组成（原子分数）
组成信息
化学式
Ti6Mn2Fe3
Ti
6.00 · 54.5%
Mn
2.00 · 18.2%
Fe
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-0.3195
eV/atom
校正后总能量
-94.6114
eV
原始总能量
-94.6114
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
7.2087
总磁矩
0.5030
μB

其他信息

原型 ID

A2B3C6_854_spg139

分解产物

Ti4MnFe3 Ti2MnFe Ti3Mn

计算时间

2025-01-20 01:03:31

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: agm040853784).

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 agm040853784
data_agm040853784
_cell_length_a     16.81145
_cell_length_b     16.81145
_cell_length_c     16.81145
_cell_angle_alpha  169.85417
_cell_angle_beta   169.85417
_cell_angle_gamma  14.36724
_cell_volume       147.43066
_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
  Ti1 Ti 0.36723 0.36723 0.00000 1.00000
  Ti2 Ti 0.63277 0.63277 0.00000 1.00000
  Ti3 Ti 0.71933 0.71933 0.00000 1.00000
  Ti4 Ti 0.28067 0.28067 0.00000 1.00000
  Ti5 Ti 0.45576 0.45576 0.00000 1.00000
  Ti6 Ti 0.54424 0.54424 0.00000 1.00000
  Mn1 Mn 0.82142 0.82142 0.00000 1.00000
  Mn2 Mn 0.17858 0.17858 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.08802 0.08802 0.00000 1.00000
  Fe3 Fe 0.91198 0.91198 0.00000 1.00000
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