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AlV6GaIr8

High-Entropy Materials HEA

MP-ID: mp-3296298 · Space group: C2/m (#12)

Basic Information

Formula
AlV6GaIr8
MP-ID
mp-3296298
Elements
4
Sites
32
Density
14.7148
g/cm³
Volume
437.87
ų
Cell a
8.7023
Å
Cell b
8.7023
Å
Cell c
6.6159
Å
α Angle
69.25
°
β Angle
69.25
°
γ Angle
81.01
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.13 5.8545 1.7 (1,1,0)
15.14 5.8538 1.7 (0,0,1)
26.06 3.4189 53.8 (1,1,-1)
31.59 2.8322 39.5 (2,2,2)
31.66 2.8263 36.5 (2,-2,0)
35.26 2.5452 1.3 (3,-1,0)
35.26 2.5452 1.3 (2,-2,1)
40.36 2.2346 2.9 (2,2,-1)
40.37 2.2345 2.9 (1,1,-2)
41.40 2.1812 48.0 (3,3,1)
41.40 2.1809 48.0 (1,1,3)
41.45 2.1784 100.0 (3,-1,-1)
42.01 2.1508 1.0 (3,3,2)
42.01 2.1507 1.0 (2,2,3)
42.06 2.1482 1.5 (4,0,1)
42.06 2.1481 1.5 (3,-1,2)
45.33 2.0006 78.2 (4,0,2)
46.54 1.9515 2.7 (3,3,0)
46.54 1.9513 2.7 (0,0,3)
52.18 1.7529 2.1 (4,0,-1)
52.18 1.7528 2.1 (3,-1,-2)
53.03 1.7268 8.9 (5,1,1)
53.03 1.7268 8.9 (1,5,1)
53.04 1.7266 17.9 (3,-1,3)
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Energy Properties

Formation Energy/atom
-0.63288
eV/atom
Energy/atom
-33.23207
eV/atom
Energy above Hull
0.0256
eV/atom
Uncorrected Energy
-33.2321
eV/atom
Volume/atom
13.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.7811
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.022340
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
0.6300
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.561%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2783
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.719
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296298
Reference Citation

The crystal structure and related material properties of AlV6GaIr8 were obtained from the Materials Project database (MP-ID: mp-3296298, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_AlV6GaIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70230698
_cell_length_b   8.70230611
_cell_length_c   6.61585950
_cell_angle_alpha   69.25188687
_cell_angle_beta   69.25188871
_cell_angle_gamma   81.01495153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV6GaIr8
_chemical_formula_sum   'Al2 V12 Ga2 Ir16'
_cell_volume   437.87214649
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.87481998  0.12518002  1.00000000  1.0
  Al  Al1  1  0.12518002  0.87481998  0.00000000  1.0
  V  V2  1  0.01234805  0.26301580  0.27657274  1.0
  V  V3  1  0.26301580  0.01234805  0.27657274  1.0
  V  V4  1  0.76137436  0.51517731  0.27496433  1.0
  V  V5  1  0.51517731  0.76137436  0.27496433  1.0
  V  V6  1  0.12382191  0.37369645  0.50249914  1.0
  V  V7  1  0.37369645  0.12382191  0.50249914  1.0
  V  V8  1  0.87617809  0.62630355  0.49750086  1.0
  V  V9  1  0.62630355  0.87617809  0.49750086  1.0
  V  V10  1  0.73698420  0.98765195  0.72342726  1.0
  V  V11  1  0.98765195  0.73698420  0.72342726  1.0
  V  V12  1  0.48482269  0.23862564  0.72503567  1.0
  V  V13  1  0.23862564  0.48482269  0.72503567  1.0
  Ga  Ga14  1  0.62581579  0.37418421  0.00000000  1.0
  Ga  Ga15  1  0.37418421  0.62581579  1.00000000  1.0
  Ir  Ir16  1  0.32081018  0.32081018  0.10559415  1.0
  Ir  Ir17  1  0.05050328  0.05050328  0.64631213  1.0
  Ir  Ir18  1  0.82387604  0.82387604  0.10041369  1.0
  Ir  Ir19  1  0.55238799  0.55238799  0.64318250  1.0
  Ir  Ir20  1  0.44761201  0.44761201  0.35681750  1.0
  Ir  Ir21  1  0.17612396  0.17612396  0.89958631  1.0
  Ir  Ir22  1  0.94949672  0.94949672  0.35368787  1.0
  Ir  Ir23  1  0.67918982  0.67918982  0.89440585  1.0
  Ir  Ir24  1  0.07158606  0.57225448  0.10340579  1.0
  Ir  Ir25  1  0.57225448  0.07158606  0.10340579  1.0
  Ir  Ir26  1  0.80177314  0.30150189  0.64382705  1.0
  Ir  Ir27  1  0.30150189  0.80177314  0.64382705  1.0
  Ir  Ir28  1  0.19822686  0.69849811  0.35617295  1.0
  Ir  Ir29  1  0.69849811  0.19822686  0.35617295  1.0
  Ir  Ir30  1  0.92841394  0.42774552  0.89659421  1.0
  Ir  Ir31  1  0.42774552  0.92841394  0.89659421  1.0
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