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Hf3Ga2Re

Alexandria ALEX

Alex-ID: agm040457622 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3Ga2Re
Alex-ID
agm040457622
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.55
ų
Cell a
7.5578
Å
Cell b
7.5578
Å
Cell c
6.3447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga2Re
Hf
6.00 · 50.0%
Ga
4.00 · 33.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.3782
eV/atom
Corrected total energy
-101.2725
eV
Raw total energy
-101.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
6.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Hf2GaRe HfGa

Computed at

2025-04-14 01:09:45

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: agm040457622).

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 agm040457622
data_agm040457622
_cell_length_a     7.55783
_cell_length_b     7.55783
_cell_length_c     6.34468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11018
_cell_volume       217.54858
_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 0.32981 0.67019 0.25469 1.00000
  Hf2 Hf 0.00000 0.00000 0.75017 1.00000
  Hf3 Hf 0.67019 0.32981 0.74531 1.00000
  Hf4 Hf 0.32981 0.67019 0.74531 1.00000
  Hf5 Hf 0.67019 0.32981 0.25469 1.00000
  Hf6 Hf 0.00000 0.00000 0.24983 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.83475 0.16525 0.00000 1.00000
  Ga4 Ga 0.16525 0.83475 0.00000 1.00000
  Re1 Re 0.83484 0.16516 0.50000 1.00000
  Re2 Re 0.16516 0.83484 0.50000 1.00000
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