Navigation

HEAS Data Platform · Materials Science Database

V3RuW

Alexandria ALEX

Alex-ID: agm005773694 · Space group: Pnna (#52)

Basic Information

Formula
V3RuW
Alex-ID
agm005773694
Elements
3
Sites
20
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
297.11
ų
Cell a
5.2485
Å
Cell b
6.4147
Å
Cell c
8.8249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3RuW
V
12.00 · 60.0%
Ru
4.00 · 20.0%
W
4.00 · 20.0%

Energy & Stability

Energy above hull
0.5229
eV/atom
Formation energy
0.2742
eV/atom
Corrected total energy
-192.8561
eV
Raw total energy
-192.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
24.8235
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_8997_spg52

Decomposition

V5Ru2 V3Ru V2W5

Computed at

2023-07-06 03:40:31.223102

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: agm005773694).

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 agm005773694
data_agm005773694
_cell_length_a     5.24854
_cell_length_b     6.41467
_cell_length_c     8.82488
_cell_angle_alpha  90.00047
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       297.11297
_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 0.25000 0.25000 0.43850 1.00000
  V2 V 0.75000 0.75000 0.56150 1.00000
  V3 V 0.25000 0.75000 0.06150 1.00000
  V4 V 0.75000 0.25000 0.93850 1.00000
  V5 V 0.00550 0.37938 0.15886 1.00000
  V6 V 0.99450 0.62062 0.84114 1.00000
  V7 V 0.00550 0.62062 0.34114 1.00000
  V8 V 0.49450 0.87938 0.34114 1.00000
  V9 V 0.99450 0.37938 0.65886 1.00000
  V10 V 0.50550 0.12062 0.65886 1.00000
  V11 V 0.49450 0.12062 0.15886 1.00000
  V12 V 0.50550 0.87938 0.84114 1.00000
  Ru1 Ru 0.49311 0.50000 0.25000 1.00000
  Ru2 Ru 0.50689 0.50000 0.75000 1.00000
  Ru3 Ru 0.00689 0.00000 0.25000 1.00000
  Ru4 Ru 0.99311 0.00000 0.75000 1.00000
  W1 W 0.25000 0.25000 0.92817 1.00000
  W2 W 0.75000 0.75000 0.07183 1.00000
  W3 W 0.25000 0.75000 0.57183 1.00000
  W4 W 0.75000 0.25000 0.42817 1.00000
Get direct link