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Hf4FeOs2Ru

Alexandria ALEX

Alex-ID: agm034974729 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf4FeOs2Ru
Alex-ID
agm034974729
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.78
ų
Cell a
7.9108
Å
Cell b
7.9108
Å
Cell c
7.9108
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4FeOs2Ru
Hf
4.00 · 50.0%
Fe
1.00 · 12.5%
Os
2.00 · 25.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6489
eV/atom
Corrected total energy
-85.2027
eV
Raw total energy
-85.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
1.0356
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Hf4FeOs2Ru

Computed at

2024-12-21 10:17:18

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: agm034974729).

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 agm034974729
data_agm034974729
_cell_length_a     7.91080
_cell_length_b     7.91080
_cell_length_c     7.91080
_cell_angle_alpha  33.56250
_cell_angle_beta   33.56250
_cell_angle_gamma  33.56250
_cell_volume       134.77748
_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 0.62609 0.62609 0.62609 1.00000
  Hf2 Hf 0.12383 0.12383 0.12383 1.00000
  Hf3 Hf 0.87617 0.87617 0.87617 1.00000
  Hf4 Hf 0.37391 0.37391 0.37391 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25045 0.25045 0.25045 1.00000
  Os2 Os 0.74955 0.74955 0.74955 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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