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HEAS Data Platform · Materials Science Database

AlV6Ir

Alexandria ALEX

Alex-ID: agm005806579 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
AlV6Ir
Alex-ID
agm005806579
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
109.27
ų
Cell a
4.2388
Å
Cell b
5.2268
Å
Cell c
5.2268
Å
α angle
109.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV6Ir
Al
1.00 · 12.5%
V
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-69.5702
eV
Raw total energy
-69.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
4.6716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

AlV6Ir

Computed at

2023-07-24 16:04:29.693342

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: agm005806579).

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 agm005806579
data_agm005806579
_cell_length_a     4.23879
_cell_length_b     5.22681
_cell_length_c     5.22681
_cell_angle_alpha  109.33171
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.27266
_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 0.37652 0.62348 1.00000
  V1 V 0.00000 0.10743 0.36379 1.00000
  V2 V 0.00000 0.63621 0.89257 1.00000
  V3 V 0.00000 0.61622 0.38378 1.00000
  V4 V 0.50000 0.38895 0.13272 1.00000
  V5 V 0.50000 0.86728 0.61105 1.00000
  V6 V 0.50000 0.87600 0.12400 1.00000
  Ir1 Ir 0.00000 0.13108 0.86892 1.00000
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