Nd2Al2IrPt

High-Entropy Materials HEA

MP-ID: mp-3294005 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Nd2Al2IrPt

MP-ID

mp-3294005

Elements

Sites

Density

9.8066

g/cm³

Volume

247.13

Å³

Cell a

4.4282

Cell b

7.0375

Cell c

7.9302

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
16.84	5.2637	1.9	(0,1,1)
22.42	3.9651	3.8	(0,0,2)
25.31	3.5188	2.4	(0,2,0)
25.79	3.4545	39.6	(0,1,2)
26.30	3.3886	58.9	(1,1,1)
27.74	3.2164	10.3	(0,2,1)
32.88	2.7238	44.8	(1,1,2)
34.07	2.6319	9.8	(0,2,2)
34.46	2.6024	100.0	(1,2,1)
36.30	2.4746	11.4	(0,1,3)
39.71	2.2698	26.6	(1,0,3)
40.08	2.2495	10.9	(0,3,1)
40.75	2.2141	35.1	(2,0,0)
41.82	2.1602	21.9	(1,1,3)
44.90	2.0190	23.4	(0,3,2)
45.21	2.0056	8.3	(1,3,1)
45.77	1.9826	8.7	(0,0,4)
47.01	1.9331	1.1	(2,0,2)
47.68	1.9074	9.0	(1,2,3)
48.86	1.8641	14.6	(2,1,2)
50.01	1.8238	4.2	(2,2,1)
51.98	1.7594	6.7	(0,4,0)
52.13	1.7546	6.8	(0,3,3)
52.20	1.7525	7.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.05043

eV/atom

Energy/atom

-30.40831

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4083

eV/atom

Volume/atom

20.59

Å³

c/a Ratio

1.7908

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.3036

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4512

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.085

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294005

Reference Citation

The crystal structure and related material properties of Nd2Al2IrPt were obtained from the Materials Project database (MP-ID: mp-3294005, 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_Nd2Al2IrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42821959
_cell_length_b   7.03751844
_cell_length_c   7.93022042
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Al2IrPt
_chemical_formula_sum   'Nd4 Al4 Ir2 Pt2'
_cell_volume   247.13482765
_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  0.46467745  0.17827445  1.0
  Nd  Nd1  1  0.25000000  0.02916231  0.68268983  1.0
  Nd  Nd2  1  0.75000000  0.96467745  0.32172555  1.0
  Nd  Nd3  1  0.25000000  0.52916231  0.81731017  1.0
  Al  Al4  1  0.75000000  0.86429139  0.93358651  1.0
  Al  Al5  1  0.25000000  0.63978294  0.44070963  1.0
  Al  Al6  1  0.75000000  0.36429139  0.56641349  1.0
  Al  Al7  1  0.25000000  0.13978294  0.05929037  1.0
  Ir  Ir8  1  0.75000000  0.72442075  0.61652312  1.0
  Ir  Ir9  1  0.75000000  0.22442075  0.88347688  1.0
  Pt  Pt10  1  0.25000000  0.27766516  0.38198376  1.0
  Pt  Pt11  1  0.25000000  0.77766516  0.11801624  1.0

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