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Nb5Al17Ir7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296166 · Space group: I4mm (#107)

Basic Information

Formula
Nb5Al17Ir7
MP-ID
mp-3296166
Elements
3
Sites
29
Density
8.4464
g/cm³
Volume
446.03
ų
Cell a
8.6054
Å
Cell b
8.6054
Å
Cell c
8.5196
Å
α Angle
60.33
°
β Angle
60.33
°
γ Angle
59.34
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.64 7.0018 6.7 (1,0,0)
14.70 6.0243 1.7 (1,0,1)
20.65 4.3019 5.5 (1,0,-1)
20.85 4.2598 11.2 (1,-1,0)
24.11 3.6920 1.5 (1,2,0)
24.11 3.6920 1.5 (2,2,1)
24.46 3.6392 9.9 (1,-1,1)
25.44 3.5009 86.4 (2,0,0)
29.06 3.0725 31.8 (2,2,0)
29.66 3.0122 62.2 (2,0,2)
32.08 2.7900 3.8 (0,2,-1)
32.08 2.7900 6.3 (2,0,-1)
32.36 2.7670 1.7 (1,-2,0)
32.36 2.7670 5.0 (1,1,3)
32.72 2.7371 1.2 (2,1,-1)
33.12 2.7047 1.1 (1,-1,2)
36.04 2.4919 3.5 (1,3,0)
36.04 2.4919 10.4 (1,1,-2)
36.41 2.4674 1.0 (1,-2,1)
36.41 2.4674 7.2 (3,0,1)
38.58 2.3339 7.4 (0,3,0)
38.58 2.3339 7.4 (3,0,0)
38.81 2.3204 5.0 (2,-1,2)
42.01 2.1509 100.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.81809
eV/atom
Energy/atom
-21.66745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6675
eV/atom
Volume/atom
15.38
ų
c/a Ratio
0.9900

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0150
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
Al · 0.586
Element Family
PostTransition-Noble
Solute Fraction
0.414
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9593
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9752
J/mol·K
Ω Parameter
0.5682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.443%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2535
smaller = more stable mixing
VEC
4.793
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.615
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8732
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.731
Family
Al-based Alloy
Matrix Element
Al · 0.586

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296166
Reference Citation

The crystal structure and related material properties of Nb5Al17Ir7 were obtained from the Materials Project database (MP-ID: mp-3296166, 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_Nb5Al17Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60538756
_cell_length_b   8.60538830
_cell_length_c   8.51963501
_cell_angle_alpha   60.32910177
_cell_angle_beta   60.32909895
_cell_angle_gamma   59.34180914
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Al17Ir7
_chemical_formula_sum   'Nb5 Al17 Ir7'
_cell_volume   446.02737896
_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
  Nb  Nb0  1  0.20794178  0.79066629  0.79205822  1.0
  Nb  Nb1  1  0.79066629  0.20794178  0.20933371  1.0
  Nb  Nb2  1  0.79066629  0.20794178  0.79205822  1.0
  Nb  Nb3  1  0.82234296  0.82234296  0.17765704  1.0
  Nb  Nb4  1  0.20794178  0.79066629  0.20933371  1.0
  Al  Al5  1  0.05261467  0.05261467  0.94738533  1.0
  Al  Al6  1  0.84801254  0.84801254  0.82866049  1.0
  Al  Al7  1  0.84801254  0.84801254  0.47531543  1.0
  Al  Al8  1  0.44808219  0.87304807  0.83943437  1.0
  Al  Al9  1  0.87304807  0.44808219  0.83943437  1.0
  Al  Al10  1  0.16056563  0.16056563  0.12695193  1.0
  Al  Al11  1  0.16056563  0.16056563  0.55191781  1.0
  Al  Al12  1  0.17133951  0.52468457  0.15198746  1.0
  Al  Al13  1  0.52468457  0.17133951  0.15198746  1.0
  Al  Al14  1  0.62828853  0.62828853  0.61695014  1.0
  Al  Al15  1  0.62828853  0.62828853  0.12647280  1.0
  Al  Al16  1  0.14670661  0.61674973  0.61827083  1.0
  Al  Al17  1  0.61674973  0.14670661  0.61827083  1.0
  Al  Al18  1  0.38172917  0.38172917  0.38325027  1.0
  Al  Al19  1  0.38172917  0.38172917  0.85329339  1.0
  Al  Al20  1  0.38304986  0.87352720  0.37171147  1.0
  Al  Al21  1  0.87352720  0.38304986  0.37171147  1.0
  Ir  Ir22  1  0.51003243  0.51003243  0.48996757  1.0
  Ir  Ir23  1  0.00238127  0.51021531  0.48978469  1.0
  Ir  Ir24  1  0.51021531  0.00238127  0.99761873  1.0
  Ir  Ir25  1  0.51021531  0.00238127  0.48978469  1.0
  Ir  Ir26  1  0.50911108  0.50911108  0.99088892  1.0
  Ir  Ir27  1  0.00238127  0.51021531  0.99761873  1.0
  Ir  Ir28  1  0.00911108  0.00911108  0.49088892  1.0
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