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Hf6RePd

Alexandria ALEX

Alex-ID: agm005825035 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Hf6RePd
Alex-ID
agm005825035
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.57
ų
Cell a
4.6355
Å
Cell b
4.6355
Å
Cell c
8.1596
Å
α angle
73.50
°
β angle
73.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6RePd
Hf
6.00 · 75.0%
Re
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.2500
eV/atom
Corrected total energy
-79.3614
eV
Raw total energy
-79.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Hf7Re2 Hf2Pd Hf

Computed at

2023-07-25 01:29:20.930783

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: agm005825035).

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 agm005825035
data_agm005825035
_cell_length_a     4.63552
_cell_length_b     4.63551
_cell_length_c     8.15956
_cell_angle_alpha  73.49727
_cell_angle_beta   73.50198
_cell_angle_gamma  89.99981
_cell_volume       160.56715
_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 0.74700 0.74705 0.50586 1.00000
  Hf2 Hf 0.61072 0.11039 0.77923 1.00000
  Hf3 Hf 0.11058 0.61036 0.77923 1.00000
  Hf4 Hf 0.38928 0.88961 0.22077 1.00000
  Hf5 Hf 0.25300 0.25295 0.49414 1.00000
  Hf6 Hf 0.88942 0.38964 0.22077 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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