Navigation

HEAS Data Platform · Materials Science Database

HfTaFe

Alexandria ALEX

Alex-ID: agm005693797 · Space group: Fddd (#70)

Basic Information

Formula
HfTaFe
Alex-ID
agm005693797
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
202.03
ų
Cell a
5.1347
Å
Cell b
5.3037
Å
Cell c
8.8581
Å
α angle
81.94
°
β angle
73.15
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaFe
Hf
4.00 · 33.3%
Ta
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.1388
eV/atom
Corrected total energy
-122.7403
eV
Raw total energy
-122.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
11.0585
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

ABC_239_spg70

Decomposition

Ta HfFe

Computed at

2023-06-17 07:50:12.856598

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: agm005693797).

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 agm005693797
data_agm005693797
_cell_length_a     5.13467
_cell_length_b     5.30374
_cell_length_c     8.85813
_cell_angle_alpha  81.93513
_cell_angle_beta   73.15234
_cell_angle_gamma  61.04907
_cell_volume       202.02707
_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 0.16248 0.50000 0.67504 1.00000
  Hf2 Hf 0.33752 0.50000 0.32496 1.00000
  Hf3 Hf 0.58752 1.00000 0.82496 1.00000
  Hf4 Hf 0.41248 0.00000 0.17504 1.00000
  Ta1 Ta 0.58513 0.82974 0.50000 1.00000
  Ta2 Ta 0.91487 0.17026 0.50000 1.00000
  Ta3 Ta 0.16487 0.67026 0.00000 1.00000
  Ta4 Ta 0.83513 0.32974 1.00000 1.00000
  Fe1 Fe 0.62707 0.50000 0.74585 1.00000
  Fe2 Fe 0.87292 0.50000 0.25415 1.00000
  Fe3 Fe 0.12293 0.00000 0.75415 1.00000
  Fe4 Fe 0.87708 1.00000 0.24585 1.00000
Get direct link