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Ho2Ni2Ir

Alexandria ALEX

Alex-ID: agm014346258 · Space group: Immm (#71)

Basic Information

Formula
Ho2Ni2Ir
Alex-ID
agm014346258
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
89.85
ų
Cell a
5.2868
Å
Cell b
5.2868
Å
Cell c
5.2868
Å
α angle
131.27
°
β angle
123.48
°
γ angle
77.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Ni2Ir
Ho
2.00 · 40.0%
Ni
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.5988
eV/atom
Corrected total energy
-32.5800
eV
Raw total energy
-32.5800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Ho2Ni3Ir HoNi2 Ho5Ir3

Computed at

2025-04-16 16:49:17

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: agm014346258).

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 agm014346258
data_agm014346258
_cell_length_a     5.28682
_cell_length_b     5.28682
_cell_length_c     5.28682
_cell_angle_alpha  131.27284
_cell_angle_beta   123.47638
_cell_angle_gamma  77.80505
_cell_volume       89.84966
_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 0.29981 0.29981 0.00000 1.00000
  Ho2 Ho 0.70019 0.70019 0.00000 1.00000
  Ni1 Ni 0.26119 0.00000 0.26119 1.00000
  Ni2 Ni 0.73881 0.00000 0.73881 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
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