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Hf2TiFe3

Alexandria ALEX

Alex-ID: agm034703083 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hf2TiFe3
Alex-ID
agm034703083
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
180.20
ų
Cell a
5.0859
Å
Cell b
5.0859
Å
Cell c
8.0443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiFe3
Hf
4.00 · 33.3%
Ti
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-110.0668
eV
Raw total energy
-110.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
10.5361
Total magnetisation
5.8063
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

TiFe HfFe

Computed at

2025-04-14 14:05:17

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: agm034703083).

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 agm034703083
data_agm034703083
_cell_length_a     5.08589
_cell_length_b     5.08589
_cell_length_c     8.04433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.19995
_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 0.66667 0.33333 0.43692 1.00000
  Hf2 Hf 0.33333 0.66667 0.56308 1.00000
  Hf3 Hf 0.33333 0.66667 0.93692 1.00000
  Hf4 Hf 0.66667 0.33333 0.06308 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.17369 0.34738 0.25000 1.00000
  Fe2 Fe 0.34738 0.17369 0.75000 1.00000
  Fe3 Fe 0.82631 0.65262 0.75000 1.00000
  Fe4 Fe 0.17369 0.82631 0.25000 1.00000
  Fe5 Fe 0.82631 0.17369 0.75000 1.00000
  Fe6 Fe 0.65262 0.82631 0.25000 1.00000
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