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Hf6Fe5Rh

Alexandria ALEX

Alex-ID: agm006114739 · Space group: Immm (#71)

Basic Information

Formula
Hf6Fe5Rh
Alex-ID
agm006114739
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.68
ų
Cell a
4.4655
Å
Cell b
6.3502
Å
Cell c
7.7342
Å
α angle
114.24
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Fe5Rh
Hf
6.00 · 50.0%
Rh
1.00 · 8.3%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-114.3029
eV
Raw total energy
-114.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.7532
Total magnetisation
1.2626
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

HfFe HfRh

Computed at

2023-09-16 20:11:48.175408

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: agm006114739).

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 agm006114739
data_agm006114739
_cell_length_a     4.46549
_cell_length_b     6.35022
_cell_length_c     7.73416
_cell_angle_alpha  114.23946
_cell_angle_beta   106.78806
_cell_angle_gamma  89.99870
_cell_volume       189.68379
_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 0.16946 0.42296 0.33896 1.00000
  Hf2 Hf 0.16946 0.91598 0.33896 1.00000
  Hf3 Hf 0.50000 0.25705 1.00000 1.00000
  Hf4 Hf 0.50000 0.74295 0.00000 1.00000
  Hf5 Hf 0.83054 0.08402 0.66104 1.00000
  Hf6 Hf 0.83054 0.57704 0.66104 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33326 0.83321 0.66628 1.00000
  Fe2 Fe 0.66620 0.66608 0.33229 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.33380 0.33392 0.66771 1.00000
  Fe5 Fe 0.66674 0.16679 0.33372 1.00000
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