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VH8Os3

Alexandria ALEX

Alex-ID: agm007201373 · Space group: P-1 (#2)

Basic Information

Formula
VH8Os3
Alex-ID
agm007201373
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.26
ų
Cell a
5.5068
Å
Cell b
4.3932
Å
Cell c
5.0948
Å
α angle
118.37
°
β angle
119.46
°
γ angle
93.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH8Os3
V
1.00 · 8.3%
H
8.00 · 66.7%
Os
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3053
eV/atom
Formation energy
0.2292
eV/atom
Corrected total energy
-65.9759
eV
Raw total energy
-65.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.7133
Total magnetisation
1.9709
μB

Additional Information

Prototype ID

AB3C8_330_spg2

Decomposition

Os VH2 H2

Computed at

2024-03-16 07:05:08.890694

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: agm007201373).

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 agm007201373
data_agm007201373
_cell_length_a     5.50680
_cell_length_b     4.39317
_cell_length_c     5.09476
_cell_angle_alpha  118.37390
_cell_angle_beta   119.45727
_cell_angle_gamma  93.38414
_cell_volume       87.26218
_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
  V1 V 0.50000 0.00000 0.50000 1.00000
  H1 H 0.31292 0.89088 0.01279 1.00000
  H2 H 0.38995 0.59799 0.67842 1.00000
  H3 H 0.68708 0.10912 0.98721 1.00000
  H4 H 0.78481 0.04212 0.39604 1.00000
  H5 H 0.21519 0.95788 0.60396 1.00000
  H6 H 0.21920 0.41027 0.11051 1.00000
  H7 H 0.78080 0.58973 0.88949 1.00000
  H8 H 0.61005 0.40201 0.32158 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.17652 0.39161 0.72508 1.00000
  Os3 Os 0.82348 0.60839 0.27492 1.00000
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