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HfFe2Co

Alexandria ALEX

Alex-ID: agm005683403 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
HfFe2Co
Alex-ID
agm005683403
元素数
3
位点数
16
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
262.34
ų
晶胞参数 a
4.0585
Å
晶胞参数 b
4.0603
Å
晶胞参数 c
15.9200
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfFe2Co
Hf
4.00 · 25.0%
Fe
8.00 · 50.0%
Co
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.9547
eV/atom
形成能
0.6633
eV/atom
校正后总能量
-125.3971
eV
原始总能量
-125.3971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
24.7464
总磁矩
12.0069
μB

其他信息

原型 ID

ABC2_9009_spg74

分解产物

Fe2Co HfFe2 Hf6Fe7Co16

计算时间

2023-07-12 01:55:07.193764

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: agm005683403).

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 agm005683403
data_agm005683403
_cell_length_a     4.05850
_cell_length_b     4.06025
_cell_length_c     15.92002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99997
_cell_volume       262.33883
_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 0.00000 0.25000 0.62488 1.00000
  Hf2 Hf 0.50000 0.75000 0.12526 1.00000
  Hf3 Hf 1.00000 0.75000 0.37512 1.00000
  Hf4 Hf 0.50000 0.25000 0.87474 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.24999 0.75000 0.74988 1.00000
  Fe4 Fe 0.75001 0.25000 0.25012 1.00000
  Fe5 Fe 0.75001 0.75000 0.74988 1.00000
  Fe6 Fe 0.24999 0.25000 0.25012 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.75000 0.62492 1.00000
  Co2 Co 0.50000 0.25000 0.37508 1.00000
  Co3 Co 1.00000 0.25000 0.12505 1.00000
  Co4 Co 0.00000 0.75000 0.87495 1.00000
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