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Al5Ga(B4Ir9)2

High-Entropy Materials HEA

MP-ID: mp-3291544 · Space group: Pm (#6)

Basic Information

Formula
Al5Ga(B4Ir9)2
MP-ID
mp-3291544
Elements
4
Sites
32
Density
15.7014
g/cm³
Volume
396.70
ų
Cell a
8.9663
Å
Cell b
8.9503
Å
Cell c
5.7039
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.93
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
Yes
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
11.39 7.7706 6.3 (1,0,0)
11.41 7.7567 1.3 (0,1,0)
11.41 7.7553 1.3 (1,-1,0)
19.80 4.4839 3.4 (1,1,0)
19.80 4.4832 3.5 (2,-1,0)
19.84 4.4751 6.4 (1,-2,0)
22.89 3.8853 23.4 (2,0,0)
22.93 3.8783 23.3 (0,2,0)
22.93 3.8777 23.4 (2,-2,0)
27.82 3.2068 1.0 (2,-2,1)
30.44 2.9364 57.0 (2,1,0)
30.45 2.9360 55.9 (3,-1,0)
30.47 2.9341 52.9 (1,2,0)
30.47 2.9336 54.3 (3,-2,0)
30.51 2.9300 51.4 (1,-3,0)
30.51 2.9298 51.1 (2,-3,0)
31.37 2.8520 35.1 (0,0,2)
33.47 2.6773 100.0 (1,0,2)
33.48 2.6768 82.6 (0,1,2)
33.48 2.6767 82.4 (1,-1,2)
34.63 2.5902 44.7 (3,0,0)
34.69 2.5856 54.2 (0,3,0)
34.70 2.5851 55.2 (3,-3,0)
37.37 2.4064 51.0 (1,1,2)
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Energy Properties

Formation Energy/atom
-0.51022
eV/atom
Energy/atom
-33.20842
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.2084
eV/atom
Volume/atom
12.40
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0127
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.563
Element Family
5d-TM
Solute Fraction
0.438
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0686
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8841
J/mol·K
Ω Parameter
1.2020
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.471%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2114
smaller = more stable mixing
VEC
6.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.876
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7708
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291544
Reference Citation

The crystal structure and related material properties of Al5Ga(B4Ir9)2 were obtained from the Materials Project database (MP-ID: mp-3291544, 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_Al5Ga(B4Ir9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96632516
_cell_length_b   8.95027105
_cell_length_c   5.70390192
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92954842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ga(B4Ir9)2
_chemical_formula_sum   'Al5 Ga1 B8 Ir18'
_cell_volume   396.69911171
_cell_formula_units_Z   1
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  0.45998384  0.00400997  0.75000000  1.0
  Al  Al1  1  0.45517290  0.99448414  0.25000000  1.0
  Al  Al2  1  0.53983876  0.54388611  0.25000000  1.0
  Al  Al3  1  0.54468802  0.53947528  0.75000000  1.0
  Al  Al4  1  0.00528288  0.46164748  0.25000000  1.0
  Ga  Ga5  1  0.99100930  0.45391434  0.75000000  1.0
  B  B6  1  0.80764075  0.00021594  0.50041288  1.0
  B  B7  1  0.80764075  0.00021594  0.99958712  1.0
  B  B8  1  0.00036720  0.80737984  0.49955518  1.0
  B  B9  1  0.19293646  0.19331968  0.50046571  1.0
  B  B10  1  0.19293646  0.19331968  0.99953429  1.0
  B  B11  1  0.00036720  0.80737984  0.00044482  1.0
  B  B12  1  0.66539324  0.33242936  0.25000000  1.0
  B  B13  1  0.33603554  0.66782675  0.75000000  1.0
  Ir  Ir14  1  0.80901722  0.53625561  0.50302564  1.0
  Ir  Ir15  1  0.53676228  0.81048354  0.49488238  1.0
  Ir  Ir16  1  0.99618552  0.17995696  0.75000000  1.0
  Ir  Ir17  1  0.27619235  0.46479384  0.49461860  1.0
  Ir  Ir18  1  0.00423510  0.18409000  0.25000000  1.0
  Ir  Ir19  1  0.72359957  0.18776633  0.50402439  1.0
  Ir  Ir20  1  0.81696912  0.82097861  0.25000000  1.0
  Ir  Ir21  1  0.19070451  0.72620361  0.49494735  1.0
  Ir  Ir22  1  0.46343345  0.27379817  0.50523920  1.0
  Ir  Ir23  1  0.80901722  0.53625561  0.99697436  1.0
  Ir  Ir24  1  0.46343345  0.27379817  0.99476080  1.0
  Ir  Ir25  1  0.18318920  0.00377135  0.75000000  1.0
  Ir  Ir26  1  0.17935791  0.99612316  0.25000000  1.0
  Ir  Ir27  1  0.19070451  0.72620361  0.00505265  1.0
  Ir  Ir28  1  0.82134607  0.81697334  0.75000000  1.0
  Ir  Ir29  1  0.72359957  0.18776633  0.99597561  1.0
  Ir  Ir30  1  0.27619235  0.46479384  0.00538140  1.0
  Ir  Ir31  1  0.53676228  0.81048354  0.00511762  1.0
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