Navigation

HEAS Data Platform · Materials Science Database

HfIn(H4Os)2

Alexandria ALEX

Alex-ID: agm007451048 · Space group: P-1 (#2)

Basic Information

Formula
HfIn(H4Os)2
Alex-ID
agm007451048
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.10
ų
Cell a
4.4275
Å
Cell b
4.5945
Å
Cell c
5.7412
Å
α angle
105.93
°
β angle
89.09
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn(H4Os)2
Hf
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2257
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-60.8657
eV
Raw total energy
-60.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

HfH4Os InH6Os Os In

Computed at

2025-05-27 07:35:01

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: agm007451048).

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 agm007451048
data_agm007451048
_cell_length_a     4.42749
_cell_length_b     4.59449
_cell_length_c     5.74115
_cell_angle_alpha  105.93153
_cell_angle_beta   89.09343
_cell_angle_gamma  115.00355
_cell_volume       101.10137
_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 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10330 0.20964 0.63133 1.00000
  H2 H 0.42037 0.61915 0.15183 1.00000
  H3 H 0.89670 0.79036 0.36867 1.00000
  H4 H 0.57963 0.38085 0.84817 1.00000
  H5 H 0.91193 0.33092 0.35050 1.00000
  H6 H 0.08807 0.66908 0.64950 1.00000
  H7 H 0.39214 0.31209 0.34662 1.00000
  H8 H 0.60786 0.68791 0.65338 1.00000
  Os1 Os 0.68668 0.39967 0.16021 1.00000
  Os2 Os 0.31332 0.60033 0.83979 1.00000
Get direct link