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V6MoOs5

Alexandria ALEX

Alex-ID: agm006113386 · Space group: Cmmm (#65)

Basic Information

Formula
V6MoOs5
Alex-ID
agm006113386
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.63
ų
Cell a
4.2844
Å
Cell b
6.0463
Å
Cell c
6.7798
Å
α angle
90.00
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6MoOs5
Mo
1.00 · 8.3%
Os
5.00 · 41.7%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-124.9388
eV
Raw total energy
-124.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.0586
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

V5Os3 V3MoOs2 VOs5

Computed at

2023-09-11 06:48:31.752839

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: agm006113386).

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 agm006113386
data_agm006113386
_cell_length_a     4.28440
_cell_length_b     6.04630
_cell_length_c     6.77976
_cell_angle_alpha  90.00016
_cell_angle_beta   108.41871
_cell_angle_gamma  90.00040
_cell_volume       166.63115
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66743 0.50000 0.33514 1.00000
  Os2 Os 0.33209 1.00000 0.66387 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.66791 0.00000 0.33613 1.00000
  Os5 Os 0.33257 0.50000 0.66486 1.00000
  V1 V 0.83542 0.75239 0.67036 1.00000
  V2 V 0.83542 0.24760 0.67036 1.00000
  V3 V 0.50000 0.24720 0.00000 1.00000
  V4 V 0.50000 0.75280 1.00000 1.00000
  V5 V 0.16458 0.75240 0.32964 1.00000
  V6 V 0.16458 0.24761 0.32964 1.00000
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