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Hf2H5Os2

Alexandria ALEX

Alex-ID: agm006439677 · Space group: Imma (#74)

Basic Information

Formula
Hf2H5Os2
Alex-ID
agm006439677
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
166.61
ų
Cell a
7.1391
Å
Cell b
7.1391
Å
Cell c
7.1391
Å
α angle
139.32
°
β angle
134.68
°
γ angle
62.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H5Os2
Hf
4.00 · 22.2%
H
10.00 · 55.6%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-120.2384
eV
Raw total energy
-120.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_202_spg46

Decomposition

HfH3Os Hf2H2Os Os

Computed at

2024-02-27 23:28:55.020219

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: agm006439677).

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 agm006439677
data_agm006439677
_cell_length_a     7.13906
_cell_length_b     7.13906
_cell_length_c     7.13906
_cell_angle_alpha  139.31505
_cell_angle_beta   134.68499
_cell_angle_gamma  62.51515
_cell_volume       166.60879
_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 0.82434 0.87074 0.95360 1.00000
  Hf2 Hf 0.17566 0.12926 0.04640 1.00000
  Hf3 Hf 0.41714 0.37074 0.04640 1.00000
  Hf4 Hf 0.58286 0.62926 0.95360 1.00000
  H1 H 0.26008 0.26008 0.50000 1.00000
  H2 H 0.73992 0.23992 0.00000 1.00000
  H3 H 0.26008 0.76008 0.00000 1.00000
  H4 H 0.73992 0.73992 0.50000 1.00000
  H5 H 0.05595 0.37877 0.67718 1.00000
  H6 H 0.94405 0.62123 0.32282 1.00000
  H7 H 0.20160 0.87877 0.32282 1.00000
  H8 H 0.79840 0.12123 0.67718 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.79929 0.25000 0.54929 1.00000
  Os4 Os 0.20071 0.75000 0.45071 1.00000
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