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H6OsF

Alexandria ALEX

Alex-ID: agm076182863 · Space group: P1 (#1)

Basic Information

Formula
H6OsF
Alex-ID
agm076182863
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
73.57
ų
Cell a
4.9759
Å
Cell b
5.0791
Å
Cell c
5.8280
Å
α angle
56.00
°
β angle
66.83
°
γ angle
37.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6OsF
H
6.00 · 75.0%
Os
1.00 · 12.5%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3162
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-33.8925
eV
Raw total energy
-33.8925
eV

Electronic Structure

Indirect band gap
0.2890
eV
Direct band gap
0.5753
eV
DOS at Fermi level
0.1449
Total magnetisation
0.9917
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

H9F Os HF

Computed at

2025-06-26 20:16:03

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: agm076182863).

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 agm076182863
data_agm076182863
_cell_length_a     4.97585
_cell_length_b     5.07907
_cell_length_c     5.82799
_cell_angle_alpha  56.00204
_cell_angle_beta   66.83144
_cell_angle_gamma  37.27640
_cell_volume       73.56787
_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 0.01241 0.21507 0.82458 1.00000
  H2 H 0.54343 0.89517 0.01656 1.00000
  H3 H 0.89722 0.54977 0.01157 1.00000
  H4 H 0.52439 0.28735 0.57152 1.00000
  H5 H 0.51283 0.52016 0.03973 1.00000
  H6 H 0.81608 0.01236 0.57977 1.00000
  Os1 Os 0.56846 0.82707 0.76148 1.00000
  F1 F 0.37518 0.94306 0.44480 1.00000
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