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Al4V2In

Alexandria ALEX

Alex-ID: agm002196330 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4V2In
Alex-ID
agm002196330
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.95
ų
Cell a
5.0975
Å
Cell b
5.4449
Å
Cell c
5.4449
Å
α angle
77.39
°
β angle
62.06
°
γ angle
62.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4V2In
V
2.00 · 28.6%
Al
4.00 · 57.1%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2703
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-35.7768
eV
Raw total energy
-35.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Al3V AlV In

Computed at

2018-06-29 16:15:06

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: agm002196330).

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 agm002196330
data_agm002196330
_cell_length_a     5.09751
_cell_length_b     5.44488
_cell_length_c     5.44488
_cell_angle_alpha  77.38685
_cell_angle_beta   62.05935
_cell_angle_gamma  62.05935
_cell_volume       117.94563
_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 0.74986 0.50010 0.50010 1.00000
  V2 V 0.25014 0.49990 0.49990 1.00000
  Al1 Al 0.29919 0.40168 0.00008 1.00000
  Al2 Al 0.70081 0.59832 0.99992 1.00000
  Al3 Al 0.70081 0.99992 0.59832 1.00000
  Al4 Al 0.29919 0.00008 0.40168 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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