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V3FeRu2

Alexandria ALEX

Alex-ID: agm005708801 · Space group: Cmmm (#65)

Basic Information

Formula
V3FeRu2
Alex-ID
agm005708801
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.74
ų
Cell a
4.2162
Å
Cell b
6.6622
Å
Cell c
5.9206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3FeRu2
V
6.00 · 50.0%
Fe
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.2114
eV/atom
Corrected total energy
-111.2773
eV
Raw total energy
-111.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.2903
Total magnetisation
3.4512
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

V5Ru3 V3Fe13 V3Ru5

Computed at

2023-08-29 23:22:07.929386

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: agm005708801).

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 agm005708801
data_agm005708801
_cell_length_a     4.21615
_cell_length_b     6.66220
_cell_length_c     5.92061
_cell_angle_alpha  89.99972
_cell_angle_beta   89.99912
_cell_angle_gamma  71.53284
_cell_volume       157.73966
_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 0.82823 0.34308 0.76320 1.00000
  V2 V 0.50001 0.00000 0.24625 1.00000
  V3 V 0.17177 0.65692 0.23680 1.00000
  V4 V 0.82827 0.34308 0.23680 1.00000
  V5 V 0.17173 0.65692 0.76320 1.00000
  V6 V 0.49999 1.00000 0.75375 1.00000
  Fe1 Fe 0.33832 0.32263 1.00000 1.00000
  Fe2 Fe 0.66168 0.67737 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33368 0.33251 0.50000 1.00000
  Ru4 Ru 0.66632 0.66749 0.50000 1.00000
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