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Ho2Al2GaIr5

Alexandria ALEX

Alex-ID: agm005140879 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ho2Al2GaIr5
Alex-ID
agm005140879
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
334.72
ų
Cell a
3.4684
Å
Cell b
9.8237
Å
Cell c
9.8237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Al2GaIr5
Ho
4.00 · 20.0%
Al
4.00 · 20.0%
Ga
2.00 · 10.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.7401
eV/atom
Corrected total energy
-142.7664
eV
Raw total energy
-142.7664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

HoGaIr AlIr HoIr2

Computed at

2022-07-14 08:49:26.211364

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: agm005140879).

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 agm005140879
data_agm005140879
_cell_length_a     3.46838
_cell_length_b     9.82370
_cell_length_c     9.82370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.71591
_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 0.00000 0.67461 0.17461 1.00000
  Ho2 Ho 0.00000 0.32539 0.82539 1.00000
  Ho3 Ho 0.00000 0.17461 0.32539 1.00000
  Ho4 Ho 0.00000 0.82539 0.67461 1.00000
  Al1 Al 0.00000 0.12508 0.62508 1.00000
  Al2 Al 0.00000 0.87492 0.37492 1.00000
  Al3 Al 0.00000 0.62508 0.87492 1.00000
  Al4 Al 0.00000 0.37492 0.12508 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.20345 0.06419 1.00000
  Ir2 Ir 0.50000 0.79655 0.93581 1.00000
  Ir3 Ir 0.50000 0.06419 0.79655 1.00000
  Ir4 Ir 0.50000 0.70345 0.43581 1.00000
  Ir5 Ir 0.50000 0.93581 0.20345 1.00000
  Ir6 Ir 0.50000 0.29655 0.56419 1.00000
  Ir7 Ir 0.50000 0.56419 0.70345 1.00000
  Ir8 Ir 0.50000 0.43581 0.29655 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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