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V6Os5Ru

Alexandria ALEX

Alex-ID: agm063199701 · Space group: Immm (#71)

Basic Information

Formula
V6Os5Ru
Alex-ID
agm063199701
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.35
ų
Cell a
7.4076
Å
Cell b
7.4076
Å
Cell c
7.4076
Å
α angle
146.53
°
β angle
131.90
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Os5Ru
V
6.00 · 50.0%
Os
5.00 · 41.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-122.9409
eV
Raw total energy
-122.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.7958
Total magnetisation
-0.9921
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

V5Os3 VOs5 V3Ru5

Computed at

2024-10-22 04:35:39.703347

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: agm063199701).

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 agm063199701
data_agm063199701
_cell_length_a     7.40758
_cell_length_b     7.40758
_cell_length_c     7.40758
_cell_angle_alpha  146.52937
_cell_angle_beta   131.89737
_cell_angle_gamma  59.86978
_cell_volume       165.35134
_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 0.58087 0.83151 0.74937 1.00000
  V2 V 0.08214 0.83151 0.25063 1.00000
  V3 V 0.74821 0.50000 0.24821 1.00000
  V4 V 0.25179 0.50000 0.75179 1.00000
  V5 V 0.91786 0.16849 0.74937 1.00000
  V6 V 0.41913 0.16849 0.25063 1.00000
  Os1 Os 0.16356 0.66356 0.50000 1.00000
  Os2 Os 0.33430 0.33430 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
  Os4 Os 0.66570 0.66570 0.00000 1.00000
  Os5 Os 0.83644 0.33644 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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