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Ho3NiRh2

Alexandria ALEX

Alex-ID: agm033598653 · Space group: C2/m (#12)

Basic Information

Formula
Ho3NiRh2
Alex-ID
agm033598653
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.37
ų
Cell a
7.5614
Å
Cell b
7.5614
Å
Cell c
8.3455
Å
α angle
57.17
°
β angle
122.83
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NiRh2
Ho
6.00 · 50.0%
Ni
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.7429
eV/atom
Corrected total energy
-77.3592
eV
Raw total energy
-77.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
5.3023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

HoNi HoRh

Computed at

2025-04-15 07:23:01

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: agm033598653).

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 agm033598653
data_agm033598653
_cell_length_a     7.56143
_cell_length_b     7.56143
_cell_length_c     8.34546
_cell_angle_alpha  57.17454
_cell_angle_beta   122.82546
_cell_angle_gamma  143.04918
_cell_volume       235.36651
_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 0.08293 0.91707 0.24863 1.00000
  Ho2 Ho 0.25034 0.74966 0.75318 1.00000
  Ho3 Ho 0.91707 0.08293 0.75137 1.00000
  Ho4 Ho 0.58484 0.41516 0.75239 1.00000
  Ho5 Ho 0.41516 0.58484 0.24761 1.00000
  Ho6 Ho 0.74966 0.25034 0.24682 1.00000
  Ni1 Ni 0.83241 0.16759 0.99917 1.00000
  Ni2 Ni 0.16759 0.83241 0.00083 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33320 0.66680 0.50032 1.00000
  Rh4 Rh 0.66680 0.33320 0.49968 1.00000
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