Navigation

HEAS Data Platform · Materials Science Database

Hf2TiFe6

Alexandria ALEX

Alex-ID: agm012416635 · Space group: Fm-3m (#225)

Basic Information

Formula
Hf2TiFe6
Alex-ID
agm012416635
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
126.19
ų
Cell a
5.6300
Å
Cell b
5.6300
Å
Cell c
5.6300
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiFe6
Hf
2.00 · 22.2%
Ti
1.00 · 11.1%
Fe
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4502
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-77.5084
eV
Raw total energy
-77.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0064
Total magnetisation
4.6521
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

TiFe2 HfFe2

Computed at

2024-07-14 03:10:38.501192

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: agm012416635).

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 agm012416635
data_agm012416635
_cell_length_a     5.63003
_cell_length_b     5.63003
_cell_length_c     5.63003
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       126.18759
_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 0.25000 0.25000 0.25000 1.00000
  Hf2 Hf 0.75000 0.75000 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.70846 0.70846 0.29154 1.00000
  Fe2 Fe 0.70846 0.29154 0.29154 1.00000
  Fe3 Fe 0.29154 0.70846 0.70846 1.00000
  Fe4 Fe 0.29154 0.29154 0.70846 1.00000
  Fe5 Fe 0.70846 0.29154 0.70846 1.00000
  Fe6 Fe 0.29154 0.70846 0.29154 1.00000
Get direct link