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AlV2H6Ir

Alexandria ALEX

Alex-ID: agm008166207 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AlV2H6Ir
Alex-ID
agm008166207
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.68
ų
Cell a
4.1024
Å
Cell b
4.1024
Å
Cell c
11.8783
Å
α angle
80.01
°
β angle
99.99
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV2H6Ir
Al
2.00 · 10.0%
V
4.00 · 20.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.4993
eV/atom
Formation energy
0.1169
eV/atom
Corrected total energy
-98.2273
eV
Raw total energy
-98.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.9377
Total magnetisation
8.1567
μB

Additional Information

Prototype ID

ABC2D6_94_spg166

Decomposition

AlH6Ir VH2 AlIr

Computed at

2025-04-29 17:12:24

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: agm008166207).

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 agm008166207
data_agm008166207
_cell_length_a     4.10238
_cell_length_b     4.10238
_cell_length_c     11.87831
_cell_angle_alpha  80.00921
_cell_angle_beta   99.99079
_cell_angle_gamma  119.95794
_cell_volume       169.68478
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  V1 V 0.86982 0.13018 0.60851 1.00000
  V2 V 0.13018 0.86982 0.39149 1.00000
  V3 V 0.70494 0.29506 0.11595 1.00000
  V4 V 0.29506 0.70494 0.88405 1.00000
  H1 H 0.36519 0.08175 0.64790 1.00000
  H2 H 0.91825 0.63481 0.64790 1.00000
  H3 H 0.36522 0.63478 0.64801 1.00000
  H4 H 0.63481 0.91825 0.35210 1.00000
  H5 H 0.08175 0.36519 0.35210 1.00000
  H6 H 0.63478 0.36522 0.35199 1.00000
  H7 H 0.21229 0.27287 0.15321 1.00000
  H8 H 0.72713 0.78771 0.15321 1.00000
  H9 H 0.21210 0.78790 0.15299 1.00000
  H10 H 0.78771 0.72713 0.84679 1.00000
  H11 H 0.27287 0.21229 0.84679 1.00000
  H12 H 0.78790 0.21210 0.84701 1.00000
  Ir1 Ir 0.58083 0.41917 0.74113 1.00000
  Ir2 Ir 0.41917 0.58083 0.25887 1.00000
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