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Hf6Fe2Cu

Alexandria ALEX

Alex-ID: agm005802256 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf6Fe2Cu
Alex-ID
agm005802256
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.80
ų
Cell a
7.6013
Å
Cell b
7.6013
Å
Cell c
7.6013
Å
α angle
105.38
°
β angle
111.90
°
γ angle
111.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Fe2Cu
Hf
12.00 · 66.7%
Fe
4.00 · 22.2%
Cu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.1318
eV/atom
Corrected total energy
-163.9844
eV
Raw total energy
-163.9844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.5098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

HfFe Hf Hf2Cu

Computed at

2023-07-07 01:35:50.585945

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802256).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005802256
data_agm005802256
_cell_length_a     7.60126
_cell_length_b     7.60126
_cell_length_c     7.60125
_cell_angle_alpha  105.37979
_cell_angle_beta   111.89865
_cell_angle_gamma  111.21189
_cell_volume       336.79737
_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 0.53852 0.72610 0.81243 1.00000
  Hf2 Hf 0.46148 0.27390 0.18757 1.00000
  Hf3 Hf 0.08633 0.27390 0.81243 1.00000
  Hf4 Hf 0.91367 0.72610 0.18757 1.00000
  Hf5 Hf 0.80553 0.75726 0.56279 1.00000
  Hf6 Hf 0.19447 0.24274 0.43721 1.00000
  Hf7 Hf 0.19447 0.75726 0.95173 1.00000
  Hf8 Hf 0.80553 0.24274 0.04827 1.00000
  Hf9 Hf 0.69020 0.36817 0.67797 1.00000
  Hf10 Hf 0.30980 0.63183 0.32203 1.00000
  Hf11 Hf 0.30980 0.98776 0.67797 1.00000
  Hf12 Hf 0.69020 0.01224 0.32203 1.00000
  Fe1 Fe 0.50000 0.38488 0.88488 1.00000
  Fe2 Fe 0.50000 0.61512 0.11512 1.00000
  Fe3 Fe 0.66787 0.00000 0.66787 1.00000
  Fe4 Fe 0.33213 1.00000 0.33213 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
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