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V2Os4Ru3

Alexandria ALEX

Alex-ID: agm005649155 · Space group: P-1 (#2)

Basic Information

Formula
V2Os4Ru3
Alex-ID
agm005649155
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.13
ų
Cell a
10.4175
Å
Cell b
4.8096
Å
Cell c
7.4927
Å
α angle
120.24
°
β angle
124.43
°
γ angle
81.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Os4Ru3
V
4.00 · 22.2%
Os
8.00 · 44.4%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-179.7105
eV
Raw total energy
-179.7104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
15.3585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1360_spg2

Decomposition

VOs5 Os2Ru V3Ru5

Computed at

2023-06-29 07:55:01.222016

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: agm005649155).

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 agm005649155
data_agm005649155
_cell_length_a     10.41754
_cell_length_b     4.80962
_cell_length_c     7.49265
_cell_angle_alpha  120.24286
_cell_angle_beta   124.42793
_cell_angle_gamma  81.80589
_cell_volume       262.12890
_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 0.47838 0.68650 0.31898 1.00000
  V2 V 0.94915 0.23018 0.61462 1.00000
  V3 V 0.52162 0.31350 0.68102 1.00000
  V4 V 0.05085 0.76982 0.38538 1.00000
  Os1 Os 0.42482 0.73544 0.94555 1.00000
  Os2 Os 0.94393 0.73968 0.96238 1.00000
  Os3 Os 0.57518 0.26456 0.05445 1.00000
  Os4 Os 0.05607 0.26032 0.03762 1.00000
  Os5 Os 0.79749 0.74763 0.53694 1.00000
  Os6 Os 0.65467 0.20923 0.43975 1.00000
  Os7 Os 0.20251 0.25237 0.46306 1.00000
  Os8 Os 0.34533 0.79077 0.56025 1.00000
  Ru1 Ru 0.11591 0.72001 0.76545 1.00000
  Ru2 Ru 0.34213 0.17476 0.23979 1.00000
  Ru3 Ru 0.88409 0.27999 0.23455 1.00000
  Ru4 Ru 0.65787 0.82524 0.76021 1.00000
  Ru5 Ru 0.74958 0.74845 0.14490 1.00000
  Ru6 Ru 0.25042 0.25155 0.85510 1.00000
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