Navigation

HEAS Data Platform · Materials Science Database

V3FeRe5

Alexandria ALEX

Alex-ID: agm072811396 · Space group: Cm (#8)

Basic Information

Formula
V3FeRe5
Alex-ID
agm072811396
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.28
ų
Cell a
5.0354
Å
Cell b
5.0354
Å
Cell c
7.9408
Å
α angle
58.96
°
β angle
58.96
°
γ angle
50.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3FeRe5
V
3.00 · 33.3%
Fe
1.00 · 11.1%
Re
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1346
eV/atom
Corrected total energy
-99.2703
eV
Raw total energy
-99.2703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.8615
Total magnetisation
2.6987
μB

Additional Information

Prototype ID

AB3C5_1167_spg1

Decomposition

Fe7Re6 Re VRe

Computed at

2024-09-24 23:19:31.457218

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: agm072811396).

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 agm072811396
data_agm072811396
_cell_length_a     5.03536
_cell_length_b     5.03536
_cell_length_c     7.94078
_cell_angle_alpha  58.96364
_cell_angle_beta   58.96364
_cell_angle_gamma  50.27196
_cell_volume       127.28058
_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 0.85998 0.85998 0.33124 1.00000
  V2 V 0.30168 0.30168 0.55243 1.00000
  V3 V 0.52141 0.52141 0.66261 1.00000
  Fe1 Fe 0.19120 0.19120 0.99357 1.00000
  Re1 Re 0.08031 0.08031 0.44120 1.00000
  Re2 Re 0.96723 0.96723 0.87803 1.00000
  Re3 Re 0.41748 0.41748 0.11062 1.00000
  Re4 Re 0.74291 0.74291 0.76777 1.00000
  Re5 Re 0.63752 0.63752 0.22168 1.00000
Get direct link