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Hf3Fe8Tc

Alexandria ALEX

Alex-ID: agm005993344 · 空间群: R3m (#160)

基础信息

化学式
Hf3Fe8Tc
Alex-ID
agm005993344
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
164.94
ų
晶胞参数 a
4.8845
Å
晶胞参数 b
4.8845
Å
晶胞参数 c
8.4661
Å
α 角
73.23
°
β 角
73.23
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf3Fe8Tc
Hf
3.00 · 25.0%
Fe
8.00 · 66.7%
Tc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-0.2386
eV/atom
校正后总能量
-110.7913
eV
原始总能量
-110.7912
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
10.7387
总磁矩
14.7788
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

HfFe2 HfTc2 Fe

计算时间

2023-09-08 01:16:06.799004

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: agm005993344).

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 agm005993344
data_agm005993344
_cell_length_a     4.88455
_cell_length_b     4.88455
_cell_length_c     8.46608
_cell_angle_alpha  73.23317
_cell_angle_beta   73.23317
_cell_angle_gamma  60.00000
_cell_volume       164.93889
_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
  Hf1 Hf 0.37575 0.37575 0.87274 1.00000
  Hf2 Hf 0.99515 0.99515 0.01456 1.00000
  Hf3 Hf 0.50424 0.50424 0.48728 1.00000
  Fe1 Fe 0.93975 0.43615 0.18794 1.00000
  Fe2 Fe 0.43882 0.93761 0.68595 1.00000
  Fe3 Fe 0.43615 0.43615 0.18794 1.00000
  Fe4 Fe 0.93761 0.93761 0.68595 1.00000
  Fe5 Fe 0.18810 0.18810 0.43569 1.00000
  Fe6 Fe 0.68740 0.68740 0.93779 1.00000
  Fe7 Fe 0.43615 0.93975 0.18794 1.00000
  Fe8 Fe 0.93761 0.43882 0.68595 1.00000
  Tc1 Tc 0.87324 0.87324 0.38028 1.00000
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