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V2FeRe

Alexandria ALEX

Alex-ID: agm005662709 · Space group: Cmcm (#63)

Basic Information

Formula
V2FeRe
Alex-ID
agm005662709
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.75
ų
Cell a
8.7676
Å
Cell b
8.7676
Å
Cell c
4.1545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeRe
V
4.00 · 50.0%
Fe
2.00 · 25.0%
Re
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3314
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-77.8461
eV
Raw total energy
-77.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.4617
Total magnetisation
1.9322
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

V5Re3 VFe3

Computed at

2023-07-15 13:07:02.019460

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: agm005662709).

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 agm005662709
data_agm005662709
_cell_length_a     8.76755
_cell_length_b     8.76755
_cell_length_c     4.15453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.47303
_cell_volume       106.74576
_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 0.16949 0.83051 0.25000 1.00000
  V2 V 0.83051 0.16949 0.75000 1.00000
  V3 V 0.94097 0.05903 0.25000 1.00000
  V4 V 0.05903 0.94097 0.75000 1.00000
  Fe1 Fe 0.44550 0.55450 0.75000 1.00000
  Fe2 Fe 0.55450 0.44550 0.25000 1.00000
  Re1 Re 0.68559 0.31441 0.75000 1.00000
  Re2 Re 0.31441 0.68559 0.25000 1.00000
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