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Hf5IrOs4

Alexandria ALEX

Alex-ID: agm006119829 · Space group: P4/mmm (#123)

Basic Information

Formula
Hf5IrOs4
Alex-ID
agm006119829
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.60
ų
Cell a
3.2665
Å
Cell b
3.2665
Å
Cell c
16.1763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5IrOs4
Hf
5.00 · 50.0%
Ir
1.00 · 10.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.7379
eV/atom
Corrected total energy
-110.9258
eV
Raw total energy
-110.9258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

HfIr HfOs

Computed at

2023-10-11 02:12:43

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: agm006119829).

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 agm006119829
data_agm006119829
_cell_length_a     3.26648
_cell_length_b     3.26648
_cell_length_c     16.17626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.59909
_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 0.50000 0.09995 1.00000
  Hf2 Hf 0.50000 0.50000 0.30001 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.69999 1.00000
  Hf5 Hf 0.50000 0.50000 0.90005 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.19866 1.00000
  Os2 Os 0.00000 0.00000 0.39960 1.00000
  Os3 Os 0.00000 0.00000 0.60040 1.00000
  Os4 Os 0.00000 0.00000 0.80134 1.00000
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