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Ho6Fe2Rh

Alexandria ALEX

Alex-ID: agm005705869 · Space group: Immm (#71)

Basic Information

Formula
Ho6Fe2Rh
Alex-ID
agm005705869
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
417.93
ų
Cell a
8.1610
Å
Cell b
8.1610
Å
Cell c
8.1610
Å
α angle
109.10
°
β angle
111.58
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Fe2Rh
Ho
12.00 · 66.7%
Fe
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.2157
eV/atom
Corrected total energy
-107.3790
eV
Raw total energy
-107.3790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.7199
Total magnetisation
3.7365
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho3Fe Ho3Rh HoFe2

Computed at

2023-07-07 02:13:36.270363

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: agm005705869).

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 agm005705869
data_agm005705869
_cell_length_a     8.16096
_cell_length_b     8.16096
_cell_length_c     8.16096
_cell_angle_alpha  109.10307
_cell_angle_beta   111.57658
_cell_angle_gamma  107.75738
_cell_volume       417.92876
_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
  Ho1 Ho 0.56253 0.74183 0.82070 1.00000
  Ho2 Ho 0.43747 0.25817 0.17930 1.00000
  Ho3 Ho 0.07886 0.25817 0.82070 1.00000
  Ho4 Ho 0.92114 0.74183 0.17930 1.00000
  Ho5 Ho 0.80801 0.74192 0.54993 1.00000
  Ho6 Ho 0.19199 0.25808 0.45007 1.00000
  Ho7 Ho 0.19199 0.74192 0.93390 1.00000
  Ho8 Ho 0.80801 0.25808 0.06610 1.00000
  Ho9 Ho 0.69757 0.37904 0.68147 1.00000
  Ho10 Ho 0.30243 0.62096 0.31853 1.00000
  Ho11 Ho 0.30243 0.98390 0.68147 1.00000
  Ho12 Ho 0.69757 0.01610 0.31853 1.00000
  Fe1 Fe 0.50000 0.38951 0.88951 1.00000
  Fe2 Fe 0.50000 0.61049 0.11049 1.00000
  Fe3 Fe 0.62519 1.00000 0.62519 1.00000
  Fe4 Fe 0.37481 0.00000 0.37481 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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