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Hf3In3FeCu2

Alexandria ALEX

Alex-ID: agm035909711 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hf3In3FeCu2
Alex-ID
agm035909711
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
327.80
ų
Cell a
7.4856
Å
Cell b
7.4856
Å
Cell c
6.7550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3In3FeCu2
Hf
6.00 · 33.3%
In
6.00 · 33.3%
Fe
2.00 · 11.1%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1978
eV/atom
Corrected total energy
-113.4633
eV
Raw total energy
-113.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
6.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_19_spg174

Decomposition

Hf3In3FeCu2

Computed at

2024-10-16 04:27:02.421703

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: agm035909711).

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 agm035909711
data_agm035909711
_cell_length_a     7.48559
_cell_length_b     7.48559
_cell_length_c     6.75505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.80184
_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 0.41585 0.37427 0.50000 1.00000
  Hf2 Hf 0.95842 0.58415 0.50000 1.00000
  Hf3 Hf 0.62573 0.04158 0.50000 1.00000
  Hf4 Hf 0.96007 0.58410 0.00000 1.00000
  Hf5 Hf 0.41590 0.37596 0.00000 1.00000
  Hf6 Hf 0.62404 0.03993 0.00000 1.00000
  In1 In 0.26158 0.97670 0.24886 1.00000
  In2 In 0.71512 0.73842 0.24886 1.00000
  In3 In 0.02330 0.28488 0.24886 1.00000
  In4 In 0.26158 0.97670 0.75114 1.00000
  In5 In 0.71512 0.73842 0.75114 1.00000
  In6 In 0.02330 0.28488 0.75114 1.00000
  Fe1 Fe 0.66667 0.33333 0.75539 1.00000
  Fe2 Fe 0.66667 0.33333 0.24461 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.33333 0.66667 0.29634 1.00000
  Cu4 Cu 0.33333 0.66667 0.70366 1.00000
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