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Hf5In2Fe2Pd

Alexandria ALEX

Alex-ID: agm005143646 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf5In2Fe2Pd
Alex-ID
agm005143646
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
385.91
ų
Cell a
3.2082
Å
Cell b
10.9676
Å
Cell c
10.9676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5In2Fe2Pd
Hf
10.00 · 50.0%
In
4.00 · 20.0%
Fe
4.00 · 20.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.2573
eV/atom
Corrected total energy
-159.9962
eV
Raw total energy
-159.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.5866
Total magnetisation
0.2017
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

HfFe Hf4In5Fe2 Hf2In Hf2InPd2

Computed at

2022-07-14 19:08:20.271057

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: agm005143646).

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 agm005143646
data_agm005143646
_cell_length_a     3.20820
_cell_length_b     10.96756
_cell_length_c     10.96756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.90638
_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 0.20526 0.06797 1.00000
  Hf2 Hf 0.50000 0.79474 0.93203 1.00000
  Hf3 Hf 0.50000 0.06797 0.79474 1.00000
  Hf4 Hf 0.50000 0.70526 0.43203 1.00000
  Hf5 Hf 0.50000 0.93203 0.20526 1.00000
  Hf6 Hf 0.50000 0.29474 0.56797 1.00000
  Hf7 Hf 0.50000 0.56797 0.70526 1.00000
  Hf8 Hf 0.50000 0.43203 0.29474 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67608 0.17608 1.00000
  In2 In 0.00000 0.32392 0.82392 1.00000
  In3 In 0.00000 0.17608 0.32392 1.00000
  In4 In 0.00000 0.82392 0.67608 1.00000
  Fe1 Fe 0.00000 0.13099 0.63099 1.00000
  Fe2 Fe 0.00000 0.86901 0.36901 1.00000
  Fe3 Fe 0.00000 0.63099 0.86901 1.00000
  Fe4 Fe 0.00000 0.36901 0.13099 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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