Navigation

HEAS Data Platform · Materials Science Database

Hf12FePb4

Alexandria ALEX

Alex-ID: agm099648596 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf12FePb4
Alex-ID
agm099648596
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
378.93
ų
Cell a
8.9711
Å
Cell b
8.9711
Å
Cell c
4.7083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12FePb4
Hf
12.00 · 70.6%
Fe
1.00 · 5.9%
Pb
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-142.0555
eV
Raw total energy
-142.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.5686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Hf8Pb Hf6FePb2 Hf2Pb

Computed at

2025-04-14 18:43:41

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: agm099648596).

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 agm099648596
data_agm099648596
_cell_length_a     8.97114
_cell_length_b     8.97114
_cell_length_c     4.70827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.92795
_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 0.00000 0.73065 0.50000 1.00000
  Hf2 Hf 0.50000 0.74082 0.50000 1.00000
  Hf3 Hf 0.00000 0.26935 0.50000 1.00000
  Hf4 Hf 0.50000 0.25918 0.50000 1.00000
  Hf5 Hf 0.73065 0.00000 0.50000 1.00000
  Hf6 Hf 0.26935 0.00000 0.50000 1.00000
  Hf7 Hf 0.74082 0.50000 0.50000 1.00000
  Hf8 Hf 0.25918 0.50000 0.50000 1.00000
  Hf9 Hf 0.00000 0.00000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.00000 1.00000
  Hf11 Hf 0.00000 0.50000 0.00000 1.00000
  Hf12 Hf 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.74837 0.74837 0.00000 1.00000
  Pb2 Pb 0.25163 0.74837 0.00000 1.00000
  Pb3 Pb 0.74837 0.25163 0.00000 1.00000
  Pb4 Pb 0.25163 0.25163 0.00000 1.00000
Get direct link