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HfTiFe

Alexandria ALEX

Alex-ID: agm005691111 · Space group: Imma (#74)

Basic Information

Formula
HfTiFe
Alex-ID
agm005691111
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
96.54
ų
Cell a
5.0837
Å
Cell b
5.0837
Å
Cell c
5.0837
Å
α angle
95.22
°
β angle
115.50
°
γ angle
118.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiFe
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2433
eV/atom
Corrected total energy
-54.0817
eV
Raw total energy
-54.0817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.3990
Total magnetisation
0.5775
μB

Additional Information

Prototype ID

ABC_7755_spg74

Decomposition

TiFe Hf

Computed at

2023-06-18 13:01:04.015896

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: agm005691111).

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 agm005691111
data_agm005691111
_cell_length_a     5.08373
_cell_length_b     5.08372
_cell_length_c     5.08372
_cell_angle_alpha  95.22455
_cell_angle_beta   115.49573
_cell_angle_gamma  118.58727
_cell_volume       96.54409
_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 0.11366 0.36366 1.00000
  Hf2 Hf 0.75000 0.88634 0.63634 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
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