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Ho6NiIr5

Alexandria ALEX

Alex-ID: agm006099485 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6NiIr5
Alex-ID
agm006099485
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.30
ų
Cell a
4.7438
Å
Cell b
7.0233
Å
Cell c
7.5140
Å
α angle
90.00
°
β angle
71.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6NiIr5
Ni
1.00 · 8.3%
Ir
5.00 · 41.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.7917
eV/atom
Corrected total energy
-87.0605
eV
Raw total energy
-87.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ho2NiIr3 Ho4Ir3 HoNiIr

Computed at

2023-09-18 01:14:45.716400

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: agm006099485).

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 agm006099485
data_agm006099485
_cell_length_a     4.74377
_cell_length_b     7.02333
_cell_length_c     7.51397
_cell_angle_alpha  89.99992
_cell_angle_beta   71.42177
_cell_angle_gamma  89.99971
_cell_volume       237.29784
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66769 0.50000 0.66528 1.00000
  Ir2 Ir 0.33504 0.00000 0.32881 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.66496 1.00000 0.67119 1.00000
  Ir5 Ir 0.33231 0.50000 0.33472 1.00000
  Ho1 Ho 0.83262 0.75074 0.33441 1.00000
  Ho2 Ho 0.83262 0.24926 0.33441 1.00000
  Ho3 Ho 0.50000 0.24987 0.00000 1.00000
  Ho4 Ho 0.50000 0.75013 1.00000 1.00000
  Ho5 Ho 0.16738 0.75074 0.66559 1.00000
  Ho6 Ho 0.16738 0.24926 0.66559 1.00000
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