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AlV5Fe6

Alexandria ALEX

Alex-ID: agm006116513 · Space group: Immm (#71)

Basic Information

Formula
AlV5Fe6
Alex-ID
agm006116513
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.51
ų
Cell a
4.0655
Å
Cell b
7.0305
Å
Cell c
7.0305
Å
α angle
120.21
°
β angle
106.79
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV5Fe6
Fe
6.00 · 50.0%
Al
1.00 · 8.3%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-102.6550
eV
Raw total energy
-102.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
12.2942
Total magnetisation
3.0640
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

V5Fe3 VFe3 AlVFe2

Computed at

2023-08-17 22:21:43.563464

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: agm006116513).

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 agm006116513
data_agm006116513
_cell_length_a     4.06550
_cell_length_b     7.03047
_cell_length_c     7.03047
_cell_angle_alpha  120.20805
_cell_angle_beta   106.79299
_cell_angle_gamma  106.79300
_cell_volume       141.50891
_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
  Fe1 Fe 0.25278 0.08376 0.42159 1.00000
  Fe2 Fe 0.74722 0.57841 0.91624 1.00000
  Fe3 Fe 0.75590 0.25610 0.25611 1.00000
  Fe4 Fe 0.24410 0.74390 0.74389 1.00000
  Fe5 Fe 0.25278 0.42159 0.08376 1.00000
  Fe6 Fe 0.74722 0.91624 0.57841 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.16473 0.83527 1.00000
  V2 V 1.00000 0.33292 0.66708 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.66708 0.33292 1.00000
  V5 V 0.50000 0.83527 0.16473 1.00000
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