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V6Fe5Ru

Alexandria ALEX

Alex-ID: agm006076007 · Space group: Immm (#71)

Basic Information

Formula
V6Fe5Ru
Alex-ID
agm006076007
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.12
ų
Cell a
4.1177
Å
Cell b
5.7944
Å
Cell c
7.1172
Å
α angle
114.02
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Fe5Ru
Ru
1.00 · 8.3%
Fe
5.00 · 41.7%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.1400
eV/atom
Corrected total energy
-107.9815
eV
Raw total energy
-107.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
14.8645
Total magnetisation
4.5600
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

V5Fe3 V3Ru VFe3

Computed at

2023-09-11 05:55:13.170603

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: agm006076007).

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 agm006076007
data_agm006076007
_cell_length_a     4.11773
_cell_length_b     5.79443
_cell_length_c     7.11716
_cell_angle_alpha  114.02064
_cell_angle_beta   106.81419
_cell_angle_gamma  90.00176
_cell_volume       147.12379
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66602 0.16601 0.33203 1.00000
  Fe2 Fe 0.33299 0.33299 0.66598 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66701 0.66701 0.33402 1.00000
  Fe5 Fe 0.33398 0.83399 0.66797 1.00000
  V1 V 0.82986 0.57595 0.65970 1.00000
  V2 V 0.82984 0.08375 0.65970 1.00000
  V3 V 0.50000 0.74160 1.00000 1.00000
  V4 V 0.50000 0.25840 0.00000 1.00000
  V5 V 0.17016 0.91625 0.34030 1.00000
  V6 V 0.17014 0.42405 0.34030 1.00000
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