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HfTi4Fe5

Alexandria ALEX

Alex-ID: agm006111373 · Space group: P4/mmm (#123)

Basic Information

Formula
HfTi4Fe5
Alex-ID
agm006111373
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.75
ų
Cell a
2.9884
Å
Cell b
2.9884
Å
Cell c
14.9767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi4Fe5
Hf
1.00 · 10.0%
Ti
4.00 · 40.0%
Fe
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-87.5808
eV
Raw total energy
-87.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.9965
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

TiFe HfFe

Computed at

2023-10-18 06:59:26

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: agm006111373).

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 agm006111373
data_agm006111373
_cell_length_a     2.98838
_cell_length_b     2.98838
_cell_length_c     14.97666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.74763
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.20593 1.00000
  Ti2 Ti 0.00000 0.00000 0.40206 1.00000
  Ti3 Ti 0.00000 0.00000 0.59794 1.00000
  Ti4 Ti 0.00000 0.00000 0.79407 1.00000
  Fe1 Fe 0.50000 0.50000 0.10938 1.00000
  Fe2 Fe 0.50000 0.50000 0.30428 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.69572 1.00000
  Fe5 Fe 0.50000 0.50000 0.89062 1.00000
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