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Hf3IrOs2

Alexandria ALEX

Alex-ID: agm012994972 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Hf3IrOs2
Alex-ID
agm012994972
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
416.41
ų
Cell a
5.6504
Å
Cell b
5.6504
Å
Cell c
13.8979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3IrOs2
Hf
12.00 · 50.0%
Ir
4.00 · 16.7%
Os
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.7543
eV/atom
Corrected total energy
-262.8269
eV
Raw total energy
-262.8269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
13.1809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4717_spg14

Decomposition

HfIr HfOs

Computed at

2025-04-14 01:41:29

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: agm012994972).

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 agm012994972
data_agm012994972
_cell_length_a     5.65038
_cell_length_b     5.65038
_cell_length_c     13.89793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.20605
_cell_volume       416.40883
_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 0.36891 0.12873 0.08389 1.00000
  Hf2 Hf 0.86891 0.62873 0.41611 1.00000
  Hf3 Hf 0.37127 0.13109 0.41611 1.00000
  Hf4 Hf 0.87127 0.63109 0.08389 1.00000
  Hf5 Hf 0.38122 0.11878 0.75000 1.00000
  Hf6 Hf 0.88122 0.61878 0.75000 1.00000
  Hf7 Hf 0.11878 0.38122 0.25000 1.00000
  Hf8 Hf 0.61878 0.88122 0.25000 1.00000
  Hf9 Hf 0.12873 0.36891 0.91611 1.00000
  Hf10 Hf 0.62873 0.86891 0.58389 1.00000
  Hf11 Hf 0.13109 0.37127 0.58389 1.00000
  Hf12 Hf 0.63109 0.87127 0.91611 1.00000
  Ir1 Ir 0.63771 0.36229 0.58333 1.00000
  Ir2 Ir 0.13771 0.86229 0.91667 1.00000
  Ir3 Ir 0.86229 0.13771 0.08333 1.00000
  Ir4 Ir 0.36229 0.63771 0.41667 1.00000
  Os1 Os 0.61883 0.38117 0.25137 1.00000
  Os2 Os 0.11883 0.88117 0.24863 1.00000
  Os3 Os 0.62696 0.37304 0.91642 1.00000
  Os4 Os 0.12696 0.87304 0.58358 1.00000
  Os5 Os 0.87304 0.12696 0.41642 1.00000
  Os6 Os 0.37304 0.62696 0.08358 1.00000
  Os7 Os 0.88117 0.11883 0.75137 1.00000
  Os8 Os 0.38117 0.61883 0.74863 1.00000
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