Nd2Al6Ga6Ir

High-Entropy Materials HEA

MP-ID: mp-3295532 · Space group: P4bm (#100)

Materials Project API

Basic Information

Formula

Nd2Al6Ga6Ir

MP-ID

mp-3295532

Elements

Sites

Density

6.2335

g/cm³

Volume

565.24

Å³

Cell a

5.9894

Cell b

5.9894

Cell c

15.7569

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4bm

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
5.61	15.7569	27.4	(0,0,1)
11.23	7.8785	8.4	(0,0,2)
16.88	5.2523	6.7	(0,0,3)
20.98	4.2351	21.2	(1,1,0)
21.73	4.0900	24.0	(1,1,1)
22.57	3.9392	14.6	(0,0,4)
23.85	3.7303	5.1	(1,1,2)
27.05	3.2969	9.1	(1,1,3)
28.32	3.1514	12.4	(0,0,5)
29.84	2.9947	52.1	(2,0,0)
30.38	2.9420	9.8	(2,0,1)
31.00	2.8844	100.0	(1,1,4)
31.97	2.7993	41.8	(2,0,2)
33.45	2.6785	1.2	(2,1,0)
33.95	2.6406	3.8	(2,1,1)
34.14	2.6262	1.3	(0,0,6)
34.48	2.6015	10.7	(2,0,3)
35.40	2.5360	6.4	(2,1,2)
35.51	2.5282	4.3	(1,1,5)
37.70	2.3862	7.5	(2,1,3)
37.73	2.3840	37.1	(2,0,4)
40.41	2.2319	20.4	(1,1,6)
40.74	2.2150	6.3	(2,1,4)
41.60	2.1708	19.8	(2,0,5)

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Energy Properties

Formation Energy/atom

-0.57472

eV/atom

Energy/atom

-15.25770

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2577

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

2.6308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.4608

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.133%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2558

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295532

Reference Citation

The crystal structure and related material properties of Nd2Al6Ga6Ir were obtained from the Materials Project database (MP-ID: mp-3295532, 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_Nd2Al6Ga6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98935801
_cell_length_b   5.98935801
_cell_length_c   15.75691895
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Al6Ga6Ir
_chemical_formula_sum   'Nd4 Al12 Ga12 Ir2'
_cell_volume   565.23864713
_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
  Nd  Nd0  1  0.75000000  0.25000000  0.24514585  1.0
  Nd  Nd1  1  0.25000000  0.75000000  0.24514585  1.0
  Nd  Nd2  1  0.25000000  0.75000000  0.75356259  1.0
  Nd  Nd3  1  0.75000000  0.25000000  0.75356259  1.0
  Al  Al4  1  0.50007856  0.00007856  0.91376946  1.0
  Al  Al5  1  0.00007856  0.99992144  0.91376946  1.0
  Al  Al6  1  0.49992144  0.50007856  0.91376946  1.0
  Al  Al7  1  0.99992144  0.49992144  0.91376946  1.0
  Al  Al8  1  0.49994441  0.99994441  0.08555045  1.0
  Al  Al9  1  0.99994441  0.00005559  0.08555045  1.0
  Al  Al10  1  0.50005559  0.49994441  0.08555045  1.0
  Al  Al11  1  0.00005559  0.50005559  0.08555045  1.0
  Al  Al12  1  0.57803448  0.07803448  0.43317830  1.0
  Al  Al13  1  0.07803448  0.92196552  0.43317830  1.0
  Al  Al14  1  0.42196552  0.57803448  0.43317830  1.0
  Al  Al15  1  0.92196552  0.42196552  0.43317830  1.0
  Ga  Ga16  1  0.25000000  0.25000000  0.18829368  1.0
  Ga  Ga17  1  0.75000000  0.75000000  0.18829368  1.0
  Ga  Ga18  1  0.75000000  0.75000000  0.81111451  1.0
  Ga  Ga19  1  0.25000000  0.25000000  0.81111451  1.0
  Ga  Ga20  1  0.25000000  0.25000000  0.34392495  1.0
  Ga  Ga21  1  0.75000000  0.75000000  0.34392495  1.0
  Ga  Ga22  1  0.75000000  0.75000000  0.65499213  1.0
  Ga  Ga23  1  0.25000000  0.25000000  0.65499213  1.0
  Ga  Ga24  1  0.41917150  0.91917150  0.56902317  1.0
  Ga  Ga25  1  0.91917150  0.08082850  0.56902317  1.0
  Ga  Ga26  1  0.58082850  0.41917150  0.56902317  1.0
  Ga  Ga27  1  0.08082850  0.58082850  0.56902317  1.0
  Ir  Ir28  1  0.75000000  0.25000000  0.99992455  1.0
  Ir  Ir29  1  0.25000000  0.75000000  0.99992455  1.0

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