Navigation

HEAS Data Platform · Materials Science Database

HfFeTc

Alexandria ALEX

Alex-ID: agm005692084 · Space group: Imma (#74)

Basic Information

Formula
HfFeTc
Alex-ID
agm005692084
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
94.22
ų
Cell a
4.9967
Å
Cell b
5.1386
Å
Cell c
5.1386
Å
α angle
59.55
°
β angle
60.91
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFeTc
Hf
2.00 · 33.3%
Fe
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3155
eV/atom
Corrected total energy
-59.4571
eV
Raw total energy
-59.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.1517
Total magnetisation
3.9879
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

HfFe2 HfTc2

Computed at

2023-06-17 07:56:28.254285

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: agm005692084).

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 agm005692084
data_agm005692084
_cell_length_a     4.99671
_cell_length_b     5.13856
_cell_length_c     5.13856
_cell_angle_alpha  59.55018
_cell_angle_beta   60.90902
_cell_angle_gamma  60.90903
_cell_volume       94.22114
_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 0.87549 0.37451 0.37451 1.00000
  Hf2 Hf 0.12451 0.62549 0.62549 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
Get direct link