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HfIr2O

Alexandria ALEX

Alex-ID: agm002869909 · Space group: I-42d (#122)

Basic Information

Formula
HfIr2O
Alex-ID
agm002869909
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.68
ų
Cell a
4.8972
Å
Cell b
4.8972
Å
Cell c
6.8836
Å
α angle
69.16
°
β angle
69.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIr2O
Ir
4.00 · 50.0%
Hf
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6053
eV/atom
Formation energy
-0.3052
eV/atom
Corrected total energy
-67.7089
eV
Raw total energy
-66.3043
eV

Electronic Structure

Indirect band gap
0.2799
eV
Direct band gap
0.4353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HfIr3 Ir HfO2

Computed at

2017-02-23 22:18:34

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: agm002869909).

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 agm002869909
data_agm002869909
_cell_length_a     4.89724
_cell_length_b     4.89724
_cell_length_c     6.88363
_cell_angle_alpha  69.16262
_cell_angle_beta   69.16262
_cell_angle_gamma  90.00000
_cell_volume       142.67939
_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
  Ir1 Ir 0.50080 0.12500 0.25000 1.00000
  Ir2 Ir 0.24920 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.49920 0.75000 1.00000
  Ir4 Ir 0.87500 0.75080 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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