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Hf6FeRh5

Alexandria ALEX

Alex-ID: agm006138293 · Space group: Cmmm (#65)

Basic Information

Formula
Hf6FeRh5
Alex-ID
agm006138293
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.11
ų
Cell a
4.6009
Å
Cell b
6.4988
Å
Cell c
7.2668
Å
α angle
90.00
°
β angle
71.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6FeRh5
Rh
5.00 · 41.7%
Hf
6.00 · 50.0%
Fe
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.7714
eV/atom
Corrected total energy
-114.1973
eV
Raw total energy
-114.1973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.7897
Total magnetisation
0.8097
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HfFe HfRh

Computed at

2023-08-26 14:35:17.220937

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: agm006138293).

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 agm006138293
data_agm006138293
_cell_length_a     4.60094
_cell_length_b     6.49879
_cell_length_c     7.26678
_cell_angle_alpha  90.00013
_cell_angle_beta   71.54417
_cell_angle_gamma  90.00041
_cell_volume       206.10556
_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
  Rh1 Rh 0.66747 0.50000 0.66506 1.00000
  Rh2 Rh 0.33239 1.00000 0.33521 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66761 0.00000 0.66479 1.00000
  Rh5 Rh 0.33253 0.50000 0.33494 1.00000
  Hf1 Hf 0.83604 0.75176 0.32787 1.00000
  Hf2 Hf 0.83609 0.24824 0.32787 1.00000
  Hf3 Hf 0.50000 0.24506 1.00000 1.00000
  Hf4 Hf 0.50000 0.75494 0.00000 1.00000
  Hf5 Hf 0.16391 0.75176 0.67213 1.00000
  Hf6 Hf 0.16396 0.24824 0.67213 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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