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Hf4FeTc2

Alexandria ALEX

Alex-ID: agm006019253 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf4FeTc2
Alex-ID
agm006019253
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.27
ų
Cell a
5.5457
Å
Cell b
5.5457
Å
Cell c
5.5457
Å
α angle
108.53
°
β angle
109.94
°
γ angle
109.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4FeTc2
Hf
4.00 · 57.1%
Fe
1.00 · 14.3%
Tc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-70.4911
eV
Raw total energy
-70.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.3637
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Hf5Tc4 Hf6Fe5Tc Hf2Tc

Computed at

2023-09-18 19:27:09

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: agm006019253).

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 agm006019253
data_agm006019253
_cell_length_a     5.54566
_cell_length_b     5.54566
_cell_length_c     5.54566
_cell_angle_alpha  108.53057
_cell_angle_beta   109.94359
_cell_angle_gamma  109.94358
_cell_volume       131.26545
_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 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 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
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