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V3SiRu4

Alexandria ALEX

Alex-ID: agm050799532 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
V3SiRu4
Alex-ID
agm050799532
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.89
ų
Cell a
4.1776
Å
Cell b
4.1776
Å
Cell c
6.1249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3SiRu4
V
3.00 · 37.5%
Si
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4205
eV/atom
Corrected total energy
-73.2460
eV
Raw total energy
-73.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3101
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

V3SiRu4

Computed at

2024-12-04 13:09:22

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: agm050799532).

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 agm050799532
data_agm050799532
_cell_length_a     4.17759
_cell_length_b     4.17759
_cell_length_c     6.12488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.89311
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.26115 1.00000
  Ru2 Ru 0.00000 0.50000 0.73885 1.00000
  Ru3 Ru 0.50000 0.00000 0.26115 1.00000
  Ru4 Ru 0.50000 0.00000 0.73885 1.00000
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