Navigation

HEAS Data Platform · Materials Science Database

Al3(VFe2)2

Alexandria ALEX

Alex-ID: agm005641090 · Space group: P-3m1 (#164)

Basic Information

Formula
Al3(VFe2)2
Alex-ID
agm005641090
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
107.86
ų
Cell a
4.0481
Å
Cell b
4.0477
Å
Cell c
7.6009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3(VFe2)2
Al
3.00 · 33.3%
V
2.00 · 22.2%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.3344
eV/atom
Corrected total energy
-66.3345
eV
Raw total energy
-66.3345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.6875
Total magnetisation
0.6233
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Al2Fe Al3V AlVFe2

Computed at

2023-06-26 17:03:54.204223

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: agm005641090).

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 agm005641090
data_agm005641090
_cell_length_a     4.04809
_cell_length_b     4.04774
_cell_length_c     7.60089
_cell_angle_alpha  90.00474
_cell_angle_beta   89.99995
_cell_angle_gamma  59.99726
_cell_volume       107.85628
_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 0.33331 0.33338 0.42768 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.66669 0.66662 0.57232 1.00000
  V1 V 0.33336 0.33328 0.78612 1.00000
  V2 V 0.66664 0.66672 0.21388 1.00000
  Fe1 Fe 0.66668 0.66664 0.89365 1.00000
  Fe2 Fe 0.99995 0.00009 0.32722 1.00000
  Fe3 Fe 0.00005 0.99991 0.67278 1.00000
  Fe4 Fe 0.33332 0.33336 0.10635 1.00000
Get direct link