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H6Os

Alexandria ALEX

Alex-ID: agm071237233 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
H6Os
Alex-ID
agm071237233
Elements
2
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
163.58
ų
Cell a
5.4690
Å
Cell b
5.4690
Å
Cell c
5.4690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Os
H
24.00 · 85.7%
Os
4.00 · 14.3%

Energy & Stability

Energy above hull
0.3303
eV/atom
Formation energy
0.3303
eV/atom
Corrected total energy
-113.4253
eV
Raw total energy
-113.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_396_spg212

Decomposition

Os H2

Computed at

2024-10-22 00:51:16.030372

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: agm071237233).

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 agm071237233
data_agm071237233
_cell_length_a     5.46898
_cell_length_b     5.46898
_cell_length_c     5.46898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.57580
_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
  H1 H 0.11875 0.51758 0.27032 1.00000
  H2 H 0.38125 0.48242 0.77032 1.00000
  H3 H 0.88125 0.01758 0.22968 1.00000
  H4 H 0.61875 0.98242 0.72968 1.00000
  H5 H 0.27032 0.11875 0.51758 1.00000
  H6 H 0.77032 0.38125 0.48242 1.00000
  H7 H 0.22968 0.88125 0.01758 1.00000
  H8 H 0.72968 0.61875 0.98242 1.00000
  H9 H 0.51758 0.27032 0.11875 1.00000
  H10 H 0.48242 0.77032 0.38125 1.00000
  H11 H 0.01758 0.22968 0.88125 1.00000
  H12 H 0.98242 0.72968 0.61875 1.00000
  H13 H 0.76758 0.86875 0.47968 1.00000
  H14 H 0.73242 0.13125 0.97968 1.00000
  H15 H 0.26758 0.63125 0.52032 1.00000
  H16 H 0.23242 0.36875 0.02032 1.00000
  H17 H 0.36875 0.02032 0.23242 1.00000
  H18 H 0.63125 0.52032 0.26758 1.00000
  H19 H 0.13125 0.97968 0.73242 1.00000
  H20 H 0.86875 0.47968 0.76758 1.00000
  H21 H 0.52032 0.26758 0.63125 1.00000
  H22 H 0.02032 0.23242 0.36875 1.00000
  H23 H 0.47968 0.76758 0.86875 1.00000
  H24 H 0.97968 0.73242 0.13125 1.00000
  Os1 Os 0.62500 0.62500 0.62500 1.00000
  Os2 Os 0.87500 0.37500 0.12500 1.00000
  Os3 Os 0.37500 0.12500 0.87500 1.00000
  Os4 Os 0.12500 0.87500 0.37500 1.00000
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