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AlV6Re

Alexandria ALEX

Alex-ID: agm005751535 · Space group: C2 (#5)

Basic Information

Formula
AlV6Re
Alex-ID
agm005751535
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
112.10
ų
Cell a
4.6358
Å
Cell b
5.5030
Å
Cell c
5.5030
Å
α angle
124.32
°
β angle
96.85
°
γ angle
96.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV6Re
Al
1.00 · 12.5%
V
6.00 · 75.0%
Re
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-71.1103
eV
Raw total energy
-71.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
8.3678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_685_spg5

Decomposition

V4Re AlV3 AlV

Computed at

2023-07-24 16:21:31.458201

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: agm005751535).

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 agm005751535
data_agm005751535
_cell_length_a     4.63580
_cell_length_b     5.50299
_cell_length_c     5.50299
_cell_angle_alpha  124.31694
_cell_angle_beta   96.85077
_cell_angle_gamma  96.84776
_cell_volume       112.10489
_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
  Al1 Al 0.50000 0.93602 0.06398 1.00000
  V1 V 0.50507 0.93982 0.56582 1.00000
  V2 V 0.49490 0.43414 0.06015 1.00000
  V3 V 0.50001 0.43310 0.56691 1.00000
  V4 V 0.99667 0.55465 0.93098 1.00000
  V5 V 0.00335 0.06906 0.44537 1.00000
  V6 V 0.99999 0.06903 0.93096 1.00000
  Re1 Re 0.99999 0.56418 0.43582 1.00000
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