Pu4Al7Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294252 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Pu4Al7Os

MP-ID

mp-3294252

Elements

Sites

Density

9.7489

g/cm³

Volume

230.82

Å³

Cell a

5.5464

Cell b

5.5464

Cell c

8.6638

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
10.21	8.6638	14.7	(0,0,0,1)
18.47	4.8034	23.5	(1,0,-1,0)
20.50	4.3319	50.6	(0,0,0,2)
21.15	4.2009	82.0	(1,0,-1,1)
27.73	3.2169	4.3	(1,0,-1,2)
32.28	2.7732	50.0	(1,1,-2,0)
32.28	2.7732	100.0	(2,-1,-1,0)
33.94	2.6412	1.6	(1,1,-2,1)
33.94	2.6412	3.2	(2,-1,-1,1)
36.30	2.4750	89.2	(1,0,-1,3)
36.30	2.4750	44.6	(1,-1,0,3)
37.45	2.4017	3.2	(2,0,-2,0)
37.45	2.4017	3.2	(0,2,-2,0)
37.45	2.4017	3.2	(2,-2,0,0)
38.55	2.3356	38.2	(1,1,-2,2)
38.55	2.3356	76.4	(2,-1,-1,2)
38.91	2.3144	13.4	(2,0,-2,1)
38.91	2.3144	13.4	(0,2,-2,1)
38.91	2.3144	13.4	(2,-2,0,1)
45.96	1.9745	10.7	(1,0,-1,4)
49.35	1.8466	24.5	(2,0,-2,3)
49.35	1.8466	12.2	(2,-2,0,3)
50.25	1.8155	1.3	(2,1,-3,0)
50.25	1.8155	2.0	(3,-2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.55696

eV/atom

Energy/atom

-37.68491

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6849

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

1.5620

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0384

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.095480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.583

Element Family

PostTransition-Noble

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

6.7296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.265%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2482

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.690

Family

Al-based Alloy

Matrix Element

Al · 0.583

Related Tasks

Related computation task IDs (1)

aaahflea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294252

Reference Citation

The crystal structure and related material properties of Pu4Al7Os were obtained from the Materials Project database (MP-ID: mp-3294252, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pu4Al7Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54642798
_cell_length_b   5.54642736
_cell_length_c   8.66377247
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu4Al7Os
_chemical_formula_sum   'Pu4 Al7 Os1'
_cell_volume   230.81523223
_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
  Pu  Pu0  1  0.33333300  0.66666700  0.43276090  1.0
  Pu  Pu1  1  0.66666700  0.33333300  0.92572131  1.0
  Pu  Pu2  1  0.66666700  0.33333300  0.56723910  1.0
  Pu  Pu3  1  0.33333300  0.66666700  0.07427869  1.0
  Al  Al4  1  0.16676416  0.33352832  0.75895262  1.0
  Al  Al5  1  0.83323584  0.16676416  0.24104738  1.0
  Al  Al6  1  0.33352832  0.16676416  0.24104738  1.0
  Al  Al7  1  0.66647168  0.83323584  0.75895262  1.0
  Al  Al8  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al9  1  0.83323584  0.66647168  0.24104738  1.0
  Al  Al10  1  0.16676416  0.83323584  0.75895262  1.0
  Os  Os11  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link