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HfFeRe

Alexandria ALEX

Alex-ID: agm005691994 · Space group: Imma (#74)

Basic Information

Formula
HfFeRe
Alex-ID
agm005691994
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.22
ų
Cell a
5.0273
Å
Cell b
5.1517
Å
Cell c
5.1517
Å
α angle
59.68
°
β angle
60.80
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFeRe
Hf
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.3279
eV/atom
Corrected total energy
-63.6959
eV
Raw total energy
-63.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.3441
Total magnetisation
3.8954
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

HfFe2 HfRe2

Computed at

2023-06-17 07:38:08.252152

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: agm005691994).

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 agm005691994
data_agm005691994
_cell_length_a     5.02731
_cell_length_b     5.15166
_cell_length_c     5.15166
_cell_angle_alpha  59.67761
_cell_angle_beta   60.79531
_cell_angle_gamma  60.79530
_cell_volume       95.22231
_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 0.87470 0.37530 0.37530 1.00000
  Hf2 Hf 0.12530 0.62470 0.62470 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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