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Al2V2Fe5

Alexandria ALEX

Alex-ID: agm008779687 · Space group: C2/m (#12)

Basic Information

Formula
Al2V2Fe5
Alex-ID
agm008779687
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.89
ų
Cell a
4.9118
Å
Cell b
4.9118
Å
Cell c
6.2593
Å
α angle
77.01
°
β angle
77.01
°
γ angle
48.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V2Fe5
Al
2.00 · 22.2%
V
2.00 · 22.2%
Fe
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-69.8494
eV
Raw total energy
-69.8494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.2595
Total magnetisation
7.8183
μB

Additional Information

Prototype ID

A2B2C5_246_spg12

Decomposition

AlVFe2 Fe

Computed at

2024-05-28 06:12:05.161861

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: agm008779687).

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 agm008779687
data_agm008779687
_cell_length_a     4.91176
_cell_length_b     4.91176
_cell_length_c     6.25926
_cell_angle_alpha  77.00965
_cell_angle_beta   77.00965
_cell_angle_gamma  48.67280
_cell_volume       109.89354
_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 0.87964 0.87964 0.17511 1.00000
  Al2 Al 0.12036 0.12036 0.82489 1.00000
  V1 V 0.56910 0.56910 0.16535 1.00000
  V2 V 0.43090 0.43090 0.83465 1.00000
  Fe1 Fe 0.66159 0.66159 0.51604 1.00000
  Fe2 Fe 0.33841 0.33841 0.48396 1.00000
  Fe3 Fe 0.78399 0.78399 0.82671 1.00000
  Fe4 Fe 0.21601 0.21601 0.17329 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
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