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FeCoTc2

Alexandria ALEX

Alex-ID: agm002829668 · 空间群: I-42d (#122)

基础信息

化学式
FeCoTc2
Alex-ID
agm002829668
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
108.75
ų
晶胞参数 a
6.5021
Å
晶胞参数 b
6.5021
Å
晶胞参数 c
5.2683
Å
α 角
51.90
°
β 角
51.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeCoTc2
Co
2.00 · 25.0%
Tc
4.00 · 50.0%
Fe
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7346
eV/atom
形成能
0.6887
eV/atom
校正后总能量
-67.1272
eV
原始总能量
-67.1272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
9.0688
总磁矩
-0.1051
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Fe4Co Fe2Co CoTc3

计算时间

2023-03-25 12:36:47.538922

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: agm002829668).

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 agm002829668
data_agm002829668
_cell_length_a     6.50205
_cell_length_b     6.50205
_cell_length_c     5.26832
_cell_angle_alpha  51.89608
_cell_angle_beta   51.89608
_cell_angle_gamma  90.00000
_cell_volume       108.74943
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.60991 0.12500 0.25000 1.00000
  Tc2 Tc 0.14009 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.39009 0.75000 1.00000
  Tc4 Tc 0.87500 0.85991 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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