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HfFe2Co

Alexandria ALEX

Alex-ID: agm005683403 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
HfFe2Co
Alex-ID
agm005683403
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
262.34
ų
Cell a
4.0585
Å
Cell b
4.0603
Å
Cell c
15.9200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFe2Co
Hf
4.00 · 25.0%
Fe
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.9547
eV/atom
Formation energy
0.6633
eV/atom
Corrected total energy
-125.3971
eV
Raw total energy
-125.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.7464
Total magnetisation
12.0069
μB

Additional Information

Prototype ID

ABC2_9009_spg74

Decomposition

Fe2Co HfFe2 Hf6Fe7Co16

Computed at

2023-07-12 01:55:07.193764

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: agm005683403).

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 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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