PuAlCo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079793 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PuAlCo

MP-ID

mp-1079793

Elements

Sites

Density

11.5130

g/cm³

Volume

142.75

Å³

Cell a

6.3785

Cell b

6.3785

Cell c

4.0515

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
16.04	5.5239	23.1	(1,0,-1,0)
21.94	4.0515	49.0	(0,0,0,1)
27.30	3.2670	4.9	(1,0,-1,1)
27.98	3.1892	11.1	(1,1,-2,0)
27.98	3.1892	22.2	(2,-1,-1,0)
32.42	2.7620	30.7	(2,0,-2,0)
32.42	2.7620	15.3	(2,-2,0,0)
35.83	2.5060	82.6	(2,-1,-1,1)
39.49	2.2821	100.0	(2,0,-2,1)
43.34	2.0879	26.5	(3,-1,-2,0)
44.74	2.0258	24.1	(0,0,0,2)
47.83	1.9019	3.2	(1,0,-1,2)
49.09	1.8559	5.2	(2,1,-3,1)
49.09	1.8559	10.5	(3,-1,-2,1)
49.50	1.8413	4.1	(3,0,-3,0)
49.50	1.8413	2.0	(3,-3,0,0)
53.60	1.7100	12.0	(2,-1,-1,2)
56.32	1.6335	13.4	(2,0,-2,2)
56.32	1.6335	6.7	(2,-2,0,2)
57.82	1.5946	2.1	(2,2,-4,0)
57.82	1.5946	4.3	(4,-2,-2,0)
60.42	1.5321	16.9	(4,-1,-3,0)
60.42	1.5321	8.5	(4,-3,-1,0)
62.60	1.4838	1.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-0.24146

eV/atom

Energy/atom

-35.68236

eV/atom

Energy above Hull

0.1295

eV/atom

Uncorrected Energy

-8.6521

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

0.6352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.4465

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.094190

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

1.3030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2454

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.343

Family

Pu-rich Multi-Component

Matrix Element

Pu · 0.333

Related Tasks

Related computation task IDs (5)

aaadnasf aaadreid aaaefynf aaaeubrl aaafixrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079793

Reference Citation

The crystal structure and related material properties of PuAlCo were obtained from the Materials Project database (MP-ID: mp-1079793, 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_PuAlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37847715
_cell_length_b   6.37847715
_cell_length_c   4.05151800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuAlCo
_chemical_formula_sum   'Pu3 Al3 Co3'
_cell_volume   142.75208193
_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  0.42845800  0.42845800  0.50000000  1.0
  Pu  Pu1  1  0.57154200  0.00000000  0.50000000  1.0
  Pu  Pu2  1  0.00000000  0.57154200  0.50000000  1.0
  Al  Al3  1  0.76226400  0.76226400  0.00000000  1.0
  Al  Al4  1  0.23773600  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.23773600  0.00000000  1.0
  Co  Co6  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co7  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co8  1  0.00000000  0.00000000  0.50000000  1.0

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