Nb5Al17Ir7

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Nb5Al17Ir7

MP-ID

mp-3296166

Elements

Sites

Density

8.4464

g/cm³

Volume

446.03

Å³

Cell a

8.6054

Cell b

8.6054

Cell c

8.5196

α Angle

60.33

β Angle

60.33

γ Angle

59.34

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.9900

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0150

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Al-based Alloy

Matrix Element

Al · 0.586

Related Tasks

Related computation task IDs (1)

aaahfnzq

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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