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Hf3FeRh2

Alexandria ALEX

Alex-ID: agm035799080 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Hf3FeRh2
Alex-ID
agm035799080
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
205.59
ų
Cell a
7.7781
Å
Cell b
7.7781
Å
Cell c
6.2498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3FeRh2
Hf
6.00 · 50.0%
Fe
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.6284
eV/atom
Corrected total energy
-113.5921
eV
Raw total energy
-113.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
5.6398
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_1017_spg15

Decomposition

HfFe HfRh

Computed at

2025-04-14 01:10:38

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: agm035799080).

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 agm035799080
data_agm035799080
_cell_length_a     7.77812
_cell_length_b     7.77812
_cell_length_c     6.24977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.06113
_cell_volume       205.59230
_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 0.35431 0.64569 0.89440 1.00000
  Hf2 Hf 0.96795 0.03205 0.27456 1.00000
  Hf3 Hf 0.68692 0.31308 0.86816 1.00000
  Hf4 Hf 0.31308 0.68692 0.36816 1.00000
  Hf5 Hf 0.64569 0.35431 0.39440 1.00000
  Hf6 Hf 0.03205 0.96795 0.77456 1.00000
  Fe1 Fe 0.80896 0.19104 0.14023 1.00000
  Fe2 Fe 0.19104 0.80896 0.64023 1.00000
  Rh1 Rh 0.52599 0.47401 0.05582 1.00000
  Rh2 Rh 0.47401 0.52599 0.55582 1.00000
  Rh3 Rh 0.83611 0.16389 0.62119 1.00000
  Rh4 Rh 0.16389 0.83611 0.12119 1.00000
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