Navigation

HEAS Data Platform · Materials Science Database

Hf2FeCo3

Alexandria ALEX

Alex-ID: agm035033570 · Space group: Amm2 (#38)

Basic Information

Formula
Hf2FeCo3
Alex-ID
agm035033570
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
164.21
ų
Cell a
4.8771
Å
Cell b
4.8771
Å
Cell c
8.0014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2FeCo3
Hf
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-103.7221
eV
Raw total energy
-103.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
12.6825
Total magnetisation
6.1654
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Hf2FeCo3

Computed at

2024-11-07 07:36:11.484301

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: agm035033570).

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 agm035033570
data_agm035033570
_cell_length_a     4.87706
_cell_length_b     4.87706
_cell_length_c     8.00136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.36840
_cell_volume       164.20512
_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 0.33401 0.66599 0.81218 1.00000
  Hf2 Hf 0.66665 0.33335 0.68322 1.00000
  Hf3 Hf 0.66665 0.33335 0.31678 1.00000
  Hf4 Hf 0.33401 0.66599 0.18782 1.00000
  Fe1 Fe 0.33464 0.17049 0.00000 1.00000
  Fe2 Fe 0.82951 0.66536 0.00000 1.00000
  Co1 Co 0.82789 0.17211 0.00000 1.00000
  Co2 Co 0.66313 0.83035 0.50000 1.00000
  Co3 Co 0.16965 0.33687 0.50000 1.00000
  Co4 Co 0.16919 0.83081 0.50000 1.00000
  Co5 Co 0.00232 0.99768 0.74706 1.00000
  Co6 Co 0.00232 0.99768 0.25294 1.00000
Get direct link