PuAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080177 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PuAlNi

MP-ID

mp-1080177

Elements

Sites

Density

11.0757

g/cm³

Volume

148.28

Å³

Cell a

6.4661

Cell b

6.4661

Cell c

4.0952

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.83	5.5998	22.7	(1,0,-1,0)
21.70	4.0952	47.7	(0,0,0,1)
26.97	3.3056	4.0	(1,0,-1,1)
27.59	3.2330	33.3	(2,-1,-1,0)
31.96	2.7999	14.9	(2,-2,0,0)
31.96	2.7999	29.9	(2,0,-2,0)
35.37	2.5376	83.9	(2,-1,-1,1)
38.97	2.3113	100.0	(2,0,-2,1)
42.72	2.1165	17.6	(3,-1,-2,0)
42.72	2.1165	8.8	(2,1,-3,0)
44.23	2.0476	24.3	(0,0,0,2)
47.27	1.9231	3.1	(1,0,-1,2)
48.41	1.8802	10.7	(3,-1,-2,1)
48.41	1.8802	5.3	(2,1,-3,1)
48.79	1.8666	2.3	(3,-3,0,0)
48.79	1.8666	4.6	(3,0,-3,0)
52.93	1.7299	12.0	(2,-1,-1,2)
55.61	1.6528	19.6	(2,0,-2,2)
56.97	1.6165	4.3	(4,-2,-2,0)
56.97	1.6165	2.2	(2,2,-4,0)
59.52	1.5531	8.5	(4,-3,-1,0)
59.52	1.5531	17.1	(4,-1,-3,0)
61.69	1.5036	2.1	(4,-2,-2,1)
61.69	1.5036	1.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

0.29981

eV/atom

Energy/atom

-7.78807

eV/atom

Energy above Hull

0.7390

eV/atom

Uncorrected Energy

-7.7881

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

0.6333

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6784

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2573

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Pu-rich Multi-Component

Matrix Element

Pu · 0.333

Related Tasks

Related computation task IDs (5)

aaadndbh aaadsqog aaaegayi aaaeucwr aaafcpfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080177

Reference Citation

The crystal structure and related material properties of PuAlNi were obtained from the Materials Project database (MP-ID: mp-1080177, 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_PuAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46604678
_cell_length_b   6.46604678
_cell_length_c   4.09522500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuAlNi
_chemical_formula_sum   'Pu3 Al3 Ni3'
_cell_volume   148.28118539
_cell_formula_units_Z   3
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
  Pu  Pu0  1  0.42745800  0.00000000  0.50000000  1.0
  Pu  Pu1  1  0.00000000  0.42745800  0.50000000  1.0
  Pu  Pu2  1  0.57254200  0.57254200  0.50000000  1.0
  Al  Al3  1  0.76005700  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.76005700  0.00000000  1.0
  Al  Al5  1  0.23994300  0.23994300  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0

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