Navigation

HEAS Data Platform · Materials Science Database

Hf6Os5

Alexandria ALEX

Alex-ID: agm007828486 · Space group: Immm (#71)

Basic Information

Formula
Hf6Os5
Alex-ID
agm007828486
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.68
ų
Cell a
7.9217
Å
Cell b
7.9217
Å
Cell c
7.9217
Å
α angle
146.31
°
β angle
132.12
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Os5
Hf
6.00 · 54.5%
Os
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.5992
eV/atom
Corrected total energy
-122.4606
eV
Raw total energy
-122.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.5553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_70_spg71

Decomposition

HfOs Hf

Computed at

2024-05-03 21:38:42.026720

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: agm007828486).

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 agm007828486
data_agm007828486
_cell_length_a     7.92173
_cell_length_b     7.92173
_cell_length_c     7.92173
_cell_angle_alpha  146.30988
_cell_angle_beta   132.11885
_cell_angle_gamma  59.81985
_cell_volume       202.68404
_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 0.24273 0.00000 0.24273 1.00000
  Hf2 Hf 0.75727 0.00000 0.75727 1.00000
  Hf3 Hf 0.91880 0.66400 0.25480 1.00000
  Hf4 Hf 0.40919 0.66400 0.74520 1.00000
  Hf5 Hf 0.08120 0.33600 0.74520 1.00000
  Hf6 Hf 0.59081 0.33600 0.25480 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.33459 0.83459 0.50000 1.00000
  Os3 Os 0.66541 0.16541 0.50000 1.00000
  Os4 Os 0.16917 0.16917 0.00000 1.00000
  Os5 Os 0.83083 0.83083 0.00000 1.00000
Get direct link