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V8Mo2Ru

Alexandria ALEX

Alex-ID: agm012374437 · Space group: C2/m (#12)

Basic Information

Formula
V8Mo2Ru
Alex-ID
agm012374437
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.47
ų
Cell a
6.6010
Å
Cell b
6.6010
Å
Cell c
6.6015
Å
α angle
61.73
°
β angle
118.27
°
γ angle
142.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8Mo2Ru
V
8.00 · 72.7%
Mo
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-105.8004
eV
Raw total energy
-105.8004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.0191
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

V3Mo2 V5Ru

Computed at

2025-01-25 08:32:02

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: agm012374437).

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 agm012374437
data_agm012374437
_cell_length_a     6.60095
_cell_length_b     6.60095
_cell_length_c     6.60150
_cell_angle_alpha  61.72658
_cell_angle_beta   118.27342
_cell_angle_gamma  142.24362
_cell_volume       152.46782
_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 0.41013 0.58987 0.04671 1.00000
  V2 V 0.68095 0.31905 0.41310 1.00000
  V3 V 0.86474 0.13526 0.31886 1.00000
  V4 V 0.95195 0.04805 0.77227 1.00000
  V5 V 0.13526 0.86474 0.68114 1.00000
  V6 V 0.31905 0.68095 0.58690 1.00000
  V7 V 0.58987 0.41013 0.95329 1.00000
  V8 V 0.04805 0.95195 0.22773 1.00000
  Mo1 Mo 0.77549 0.22451 0.86290 1.00000
  Mo2 Mo 0.22451 0.77549 0.13710 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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