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Hf4(Fe3Cu)3

Alexandria ALEX

Alex-ID: agm008333207 · Space group: P-6m2 (#187)

Basic Information

Formula
Hf4(Fe3Cu)3
Alex-ID
agm008333207
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
219.98
ų
Cell a
5.4080
Å
Cell b
5.4080
Å
Cell c
8.6851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4(Fe3Cu)3
Hf
4.00 · 25.0%
Fe
9.00 · 56.3%
Cu
3.00 · 18.8%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
-0.0329
eV/atom
Corrected total energy
-128.9838
eV
Raw total energy
-128.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.8718
Total magnetisation
14.8052
μB

Additional Information

Prototype ID

A3B4C9_26_spg187

Decomposition

HfFe2 Cu Fe

Computed at

2024-05-29 01:26:45.893534

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: agm008333207).

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 agm008333207
data_agm008333207
_cell_length_a     5.40803
_cell_length_b     5.40803
_cell_length_c     8.68505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.97920
_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 0.33333 0.66667 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.66667 0.33333 0.75523 1.00000
  Hf4 Hf 0.66667 0.33333 0.24477 1.00000
  Fe1 Fe 0.47874 0.52126 0.00000 1.00000
  Fe2 Fe 0.47874 0.95749 0.00000 1.00000
  Fe3 Fe 0.04251 0.52126 0.00000 1.00000
  Fe4 Fe 0.66549 0.83275 0.75006 1.00000
  Fe5 Fe 0.16725 0.83275 0.75006 1.00000
  Fe6 Fe 0.16725 0.33451 0.75006 1.00000
  Fe7 Fe 0.66549 0.83275 0.24994 1.00000
  Fe8 Fe 0.16725 0.83275 0.24994 1.00000
  Fe9 Fe 0.16725 0.33451 0.24994 1.00000
  Cu1 Cu 0.84650 0.15350 0.50000 1.00000
  Cu2 Cu 0.84650 0.69299 0.50000 1.00000
  Cu3 Cu 0.30701 0.15350 0.50000 1.00000
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