Navigation

HEAS Data Platform · Materials Science Database

V8Mo3Os

Alexandria ALEX

Alex-ID: agm005963331 · Space group: P-3m1 (#164)

Basic Information

Formula
V8Mo3Os
Alex-ID
agm005963331
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.12
ų
Cell a
4.9922
Å
Cell b
4.9922
Å
Cell c
8.1138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8Mo3Os
V
8.00 · 66.7%
Mo
3.00 · 25.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-116.3955
eV
Raw total energy
-116.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
13.3228
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

V4Mo3 V4Os

Computed at

2023-09-12 23:02:24

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: agm005963331).

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 agm005963331
data_agm005963331
_cell_length_a     4.99218
_cell_length_b     4.99217
_cell_length_c     8.11379
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99981
_cell_angle_gamma  120.00015
_cell_volume       175.11923
_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 0.33334 0.66667 0.94800 1.00000
  V2 V 0.17196 0.34390 0.24799 1.00000
  V3 V 0.65608 0.82806 0.24798 1.00000
  V4 V 0.66666 0.33333 0.05200 1.00000
  V5 V 0.34392 0.17194 0.75202 1.00000
  V6 V 0.82804 0.65610 0.75201 1.00000
  V7 V 0.82807 0.17198 0.75201 1.00000
  V8 V 0.17193 0.82802 0.24799 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.66666 0.33333 0.44006 1.00000
  Mo3 Mo 0.33334 0.66667 0.55994 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
Get direct link