Navigation

HEAS Data Platform · Materials Science Database

V6AsRu5

Alexandria ALEX

Alex-ID: agm006136349 · Space group: P2/m (#10)

Basic Information

Formula
V6AsRu5
Alex-ID
agm006136349
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.09
ų
Cell a
4.2906
Å
Cell b
5.8471
Å
Cell c
6.9824
Å
α angle
90.00
°
β angle
109.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6AsRu5
Ru
5.00 · 41.7%
As
1.00 · 8.3%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-108.1758
eV
Raw total energy
-108.1758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5487
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

V5Ru3 V5As4 V3Ru5

Computed at

2023-09-11 07:00:24.499535

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: agm006136349).

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 agm006136349
data_agm006136349
_cell_length_a     4.29064
_cell_length_b     5.84705
_cell_length_c     6.98241
_cell_angle_alpha  90.00024
_cell_angle_beta   109.53394
_cell_angle_gamma  90.00036
_cell_volume       165.08961
_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
  Ru1 Ru 0.66485 0.50000 0.33948 1.00000
  Ru2 Ru 0.32982 0.00000 0.64005 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.67018 1.00000 0.35995 1.00000
  Ru5 Ru 0.33515 0.50000 0.66052 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  V1 V 0.84643 0.74933 0.67536 1.00000
  V2 V 0.84643 0.25068 0.67536 1.00000
  V3 V 0.50000 0.22931 1.00000 1.00000
  V4 V 0.50000 0.77069 0.00000 1.00000
  V5 V 0.15357 0.74932 0.32464 1.00000
  V6 V 0.15357 0.25067 0.32464 1.00000
Get direct link