Np3U(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3292837 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Np3U(Al3Ir)6

MP-ID

mp-3292837

Elements

Sites

Density

9.1791

g/cm³

Volume

468.18

Å³

Cell a

7.5639

Cell b

7.5523

Cell c

9.4197

α Angle

90.00

β Angle

90.00

γ Angle

119.53

Space Group

Point Group

Crystal System

Monoclinic

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
13.45	6.5811	7.1	(1,0,0)
13.48	6.5710	7.3	(0,1,0)
13.56	6.5300	21.0	(1,-1,0)
16.43	5.3949	23.9	(1,0,1)
16.45	5.3893	22.0	(0,1,1)
18.84	4.7099	6.2	(0,0,2)
23.22	3.8301	3.2	(1,0,2)
23.24	3.8281	3.4	(0,1,2)
23.29	3.8199	9.0	(1,-1,2)
23.37	3.8057	16.0	(1,1,0)
23.52	3.7818	16.6	(2,-1,0)
23.56	3.7760	15.7	(1,-2,0)
25.24	3.5286	37.8	(1,1,1)
25.38	3.5095	38.8	(2,-1,1)
25.41	3.5049	37.8	(1,-2,1)
27.10	3.2906	1.1	(2,0,0)
27.14	3.2855	1.3	(0,2,0)
27.31	3.2650	8.2	(2,-2,0)
28.74	3.1065	7.9	(2,0,1)
28.78	3.1022	8.4	(0,2,1)
30.19	2.9601	100.0	(1,1,2)
30.31	2.9488	96.9	(2,-1,2)
30.34	2.9461	99.1	(1,-2,2)
31.57	2.8339	6.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.83033

eV/atom

Energy/atom

-28.12850

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1285

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.2454

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.2405

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

1.2541

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2735

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292837

Reference Citation

The crystal structure and related material properties of Np3U(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3292837, 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_Np3U(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56384562
_cell_length_b   7.55225463
_cell_length_c   9.41971711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.53287401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np3U(Al3Ir)6
_chemical_formula_sum   'Np3 U1 Al18 Ir6'
_cell_volume   468.17998439
_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
  Np  Np0  1  0.00632797  0.32848251  0.75000000  1.0
  Np  Np1  1  0.67025983  0.99500602  0.25000000  1.0
  Np  Np2  1  0.32813760  0.00293105  0.75000000  1.0
  U  U3  1  0.99320129  0.66964634  0.25000000  1.0
  Al  Al4  1  0.13137802  0.13071638  0.25000000  1.0
  Al  Al5  1  0.86891518  0.86913129  0.75000000  1.0
  Al  Al6  1  0.00130386  0.33387045  0.07440930  1.0
  Al  Al7  1  0.99834040  0.66407861  0.92608731  1.0
  Al  Al8  1  0.99834040  0.66407861  0.57391269  1.0
  Al  Al9  1  0.33700214  0.00346586  0.42621006  1.0
  Al  Al10  1  0.00130386  0.33387045  0.42559070  1.0
  Al  Al11  1  0.66403523  0.99873783  0.57369292  1.0
  Al  Al12  1  0.66403523  0.99873783  0.92630708  1.0
  Al  Al13  1  0.33700214  0.00346586  0.07378994  1.0
  Al  Al14  1  0.33533499  0.33433840  0.55050492  1.0
  Al  Al15  1  0.66517206  0.66655953  0.44915278  1.0
  Al  Al16  1  0.66517206  0.66655953  0.05084722  1.0
  Al  Al17  1  0.33533499  0.33433840  0.94949508  1.0
  Al  Al18  1  0.33969190  0.54617460  0.25000000  1.0
  Al  Al19  1  0.66038170  0.45215074  0.75000000  1.0
  Al  Al20  1  0.54670363  0.34152452  0.25000000  1.0
  Al  Al21  1  0.45241270  0.65961818  0.75000000  1.0
  Ir  Ir22  1  0.67213186  0.32956243  0.00148641  1.0
  Ir  Ir23  1  0.32794799  0.67210361  0.00138430  1.0
  Ir  Ir24  1  0.32794799  0.67210361  0.49861570  1.0
  Ir  Ir25  1  0.67213186  0.32956243  0.49851359  1.0
  Ir  Ir26  1  0.00002656  0.99959398  0.00055181  1.0
  Ir  Ir27  1  0.00002656  0.99959398  0.49944819  1.0

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