Navigation

HEAS Data Platform · Materials Science Database

Hf2Fe2Ni3

Alexandria ALEX

Alex-ID: agm010123931 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Fe2Ni3
Alex-ID
agm010123931
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.96
ų
Cell a
4.7935
Å
Cell b
4.7935
Å
Cell c
6.5995
Å
α angle
87.48
°
β angle
87.48
°
γ angle
40.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Fe2Ni3
Hf
2.00 · 28.6%
Fe
2.00 · 28.6%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-0.2358
eV/atom
Corrected total energy
-55.8346
eV
Raw total energy
-55.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.4036
Total magnetisation
4.7409
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

HfFe2 HfNi3

Computed at

2024-07-09 07:41:55.270575

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: agm010123931).

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 agm010123931
data_agm010123931
_cell_length_a     4.79353
_cell_length_b     4.79353
_cell_length_c     6.59954
_cell_angle_alpha  87.47607
_cell_angle_beta   87.47607
_cell_angle_gamma  40.29286
_cell_volume       97.95927
_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 0.58160 0.58160 0.28576 1.00000
  Hf2 Hf 0.41840 0.41840 0.71424 1.00000
  Fe1 Fe 0.70720 0.70720 0.88277 1.00000
  Fe2 Fe 0.29280 0.29280 0.11723 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.86140 0.86140 0.40664 1.00000
  Ni3 Ni 0.13860 0.13860 0.59336 1.00000
Get direct link