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H5Os2

Alexandria ALEX

Alex-ID: agm006244584 · Space group: C2/c (#15)

Basic Information

Formula
H5Os2
Alex-ID
agm006244584
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
95.90
ų
Cell a
5.2325
Å
Cell b
5.2325
Å
Cell c
5.2159
Å
α angle
64.09
°
β angle
64.09
°
γ angle
50.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5Os2
H
10.00 · 71.4%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2822
eV/atom
Formation energy
0.2822
eV/atom
Corrected total energy
-73.3649
eV
Raw total energy
-73.3649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_175_spg15

Decomposition

Os H2

Computed at

2024-01-29 01:56:54.186825

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: agm006244584).

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 agm006244584
data_agm006244584
_cell_length_a     5.23251
_cell_length_b     5.23251
_cell_length_c     5.21587
_cell_angle_alpha  64.09390
_cell_angle_beta   64.09390
_cell_angle_gamma  50.04208
_cell_volume       95.89977
_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 0.28630 0.72188 0.41112 1.00000
  H2 H 0.27812 0.71370 0.08888 1.00000
  H3 H 0.72188 0.28630 0.91112 1.00000
  H4 H 0.71370 0.27812 0.58888 1.00000
  H5 H 0.17860 0.13243 0.86495 1.00000
  H6 H 0.13243 0.17860 0.36495 1.00000
  H7 H 0.82140 0.86757 0.13505 1.00000
  H8 H 0.86757 0.82140 0.63505 1.00000
  H9 H 0.85369 0.14631 0.25000 1.00000
  H10 H 0.14631 0.85369 0.75000 1.00000
  Os1 Os 0.45808 0.24633 0.24256 1.00000
  Os2 Os 0.24633 0.45808 0.74256 1.00000
  Os3 Os 0.54192 0.75367 0.75744 1.00000
  Os4 Os 0.75367 0.54192 0.25744 1.00000
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