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Hf5FeSb2

Alexandria ALEX

Alex-ID: agm005238306 · Space group: I4/mcm (#140)

Basic Information

Formula
Hf5FeSb2
Alex-ID
agm005238306
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
331.27
ų
Cell a
8.2031
Å
Cell b
8.2031
Å
Cell c
8.2031
Å
α angle
96.60
°
β angle
96.60
°
γ angle
140.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5FeSb2
Hf
10.00 · 62.5%
Fe
2.00 · 12.5%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-139.8178
eV
Raw total energy
-139.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
17.1212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_91_spg140

Decomposition

Hf6FeSb2 HfFe2 HfSb

Computed at

2023-05-07 02:33:20.729049

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: agm005238306).

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 agm005238306
data_agm005238306
_cell_length_a     8.20310
_cell_length_b     8.20310
_cell_length_c     8.20310
_cell_angle_alpha  96.60057
_cell_angle_beta   96.60057
_cell_angle_gamma  140.36341
_cell_volume       331.27050
_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 0.93043 0.19954 0.12997 1.00000
  Hf2 Hf 0.06957 0.80046 0.87003 1.00000
  Hf3 Hf 0.19954 0.06957 0.26911 1.00000
  Hf4 Hf 0.56957 0.69954 0.26911 1.00000
  Hf5 Hf 0.80046 0.93043 0.73089 1.00000
  Hf6 Hf 0.43043 0.30046 0.73089 1.00000
  Hf7 Hf 0.30046 0.56957 0.87003 1.00000
  Hf8 Hf 0.69954 0.43043 0.12997 1.00000
  Hf9 Hf 0.75000 0.25000 0.50000 1.00000
  Hf10 Hf 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.75000 0.00000 1.00000
  Fe2 Fe 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.83548 0.66452 0.50000 1.00000
  Sb2 Sb 0.16452 0.33548 0.50000 1.00000
  Sb3 Sb 0.66452 0.16452 0.82903 1.00000
  Sb4 Sb 0.33548 0.83548 0.17097 1.00000
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