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Hf3Ir5

Alexandria ALEX

Alex-ID: agm010196591 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hf3Ir5
Alex-ID
agm010196591
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
265.74
ų
Cell a
4.1986
Å
Cell b
5.6478
Å
Cell c
11.2067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ir5
Hf
6.00 · 37.5%
Ir
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-162.4627
eV
Raw total energy
-162.4627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_361_spg55

Decomposition

HfIr2 HfIr

Computed at

2024-04-07 01:00:48

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: agm010196591).

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 agm010196591
data_agm010196591
_cell_length_a     4.19859
_cell_length_b     5.64778
_cell_length_c     11.20672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.74220
_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
  Hf1 Hf 0.50000 0.18219 0.14284 1.00000
  Hf2 Hf 0.50000 0.81781 0.85716 1.00000
  Hf3 Hf 0.50000 0.68219 0.35716 1.00000
  Hf4 Hf 0.50000 0.31781 0.64284 1.00000
  Hf5 Hf 0.00000 0.50000 0.00000 1.00000
  Hf6 Hf 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.20391 0.38738 1.00000
  Ir2 Ir 0.50000 0.79609 0.61262 1.00000
  Ir3 Ir 0.50000 0.70391 0.11262 1.00000
  Ir4 Ir 0.50000 0.29609 0.88738 1.00000
  Ir5 Ir 0.00000 0.44105 0.24669 1.00000
  Ir6 Ir 0.00000 0.55895 0.75331 1.00000
  Ir7 Ir 0.00000 0.00000 0.00000 1.00000
  Ir8 Ir 0.00000 0.50000 0.50000 1.00000
  Ir9 Ir 0.00000 0.05895 0.74669 1.00000
  Ir10 Ir 0.00000 0.94105 0.25331 1.00000
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