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Hf6Fe2ReRh3

Alexandria ALEX

Alex-ID: agm033649396 · Space group: Cmmm (#65)

Basic Information

Formula
Hf6Fe2ReRh3
Alex-ID
agm033649396
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.86
ų
Cell a
7.2312
Å
Cell b
7.2312
Å
Cell c
6.4750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Fe2ReRh3
Hf
6.00 · 50.0%
Fe
2.00 · 16.7%
Re
1.00 · 8.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.6442
eV/atom
Corrected total energy
-118.8783
eV
Raw total energy
-118.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.3458
Total magnetisation
1.4025
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Hf2ReRh HfFe HfRh

Computed at

2024-12-08 07:40:50

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: agm033649396).

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 agm033649396
data_agm033649396
_cell_length_a     7.23119
_cell_length_b     7.23119
_cell_length_c     6.47497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19057
_cell_volume       202.86017
_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 0.16846 0.83154 0.25855 1.00000
  Hf2 Hf 0.83154 0.16846 0.25855 1.00000
  Hf3 Hf 0.83154 0.16846 0.74145 1.00000
  Hf4 Hf 0.50000 0.50000 0.25572 1.00000
  Hf5 Hf 0.50000 0.50000 0.74428 1.00000
  Hf6 Hf 0.16846 0.83154 0.74145 1.00000
  Fe1 Fe 0.66799 0.33201 0.50000 1.00000
  Fe2 Fe 0.33201 0.66799 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.66628 0.33372 0.00000 1.00000
  Rh3 Rh 0.33372 0.66628 0.00000 1.00000
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