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Al6Fe5Tc

Alexandria ALEX

Alex-ID: agm006136804 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Al6Fe5Tc
Alex-ID
agm006136804
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
148.91
ų
晶胞参数 a
4.0759
Å
晶胞参数 b
5.9747
Å
晶胞参数 c
6.4454
Å
α 角
90.00
°
β 角
71.57
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Al6Fe5Tc
Tc
1.00 · 8.3%
Al
6.00 · 50.0%
Fe
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0352
eV/atom
形成能
-0.3080
eV/atom
校正后总能量
-78.8487
eV
原始总能量
-78.8487
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
13.1317
总磁矩
4.9866
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

AlFe Al2Tc AlTc2

计算时间

2023-08-17 06:33:50.626661

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: agm006136804).

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 agm006136804
data_agm006136804
_cell_length_a     4.07593
_cell_length_b     5.97474
_cell_length_c     6.44540
_cell_angle_alpha  90.00006
_cell_angle_beta   71.56739
_cell_angle_gamma  90.00017
_cell_volume       148.90975
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83232 0.73438 0.33536 1.00000
  Al2 Al 0.83232 0.26562 0.33536 1.00000
  Al3 Al 0.50000 0.26623 1.00000 1.00000
  Al4 Al 0.50000 0.73377 0.00000 1.00000
  Al5 Al 0.16768 0.73438 0.66464 1.00000
  Al6 Al 0.16768 0.26562 0.66464 1.00000
  Fe1 Fe 0.66723 0.50000 0.66553 1.00000
  Fe2 Fe 0.32930 1.00000 0.34140 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.67070 0.00000 0.65860 1.00000
  Fe5 Fe 0.33277 0.50000 0.33447 1.00000
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