Pu6HfMgSb10

High-Entropy Materials HEA

MP-ID: mp-3296984 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pu6HfMgSb10

MP-ID

mp-3296984

Elements

Sites

Density

10.1265

g/cm³

Volume

472.98

Å³

Cell a

9.3262

Cell b

9.3262

Cell c

6.2792

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

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
10.95	8.0767	1.1	(1,0,-1,0)
17.89	4.9573	4.7	(1,0,-1,1)
19.03	4.6631	1.5	(2,-1,-1,0)
19.03	4.6631	3.0	(1,1,-2,0)
22.01	4.0384	4.4	(2,0,-2,0)
23.77	3.7437	10.9	(2,-1,-1,1)
23.77	3.7437	21.8	(1,1,-2,1)
26.24	3.3966	1.3	(2,0,-2,1)
28.43	3.1396	21.6	(0,0,0,2)
29.26	3.0527	3.9	(3,-1,-2,0)
32.62	2.7455	27.5	(3,-1,-2,1)
32.62	2.7455	54.9	(2,1,-3,1)
33.28	2.6922	91.3	(3,0,-3,0)
34.44	2.6043	100.0	(2,-1,-1,2)
36.24	2.4787	4.4	(2,0,-2,2)
40.26	2.2401	1.5	(4,-1,-3,0)
41.31	2.1857	3.7	(4,-2,-2,1)
41.31	2.1857	7.3	(2,2,-4,1)
42.86	2.1098	32.3	(4,-1,-3,1)
44.32	2.0437	10.0	(3,0,-3,2)
47.62	1.9095	5.4	(2,-1,-1,3)
48.64	1.8719	8.2	(4,-2,-2,2)
48.64	1.8719	16.4	(2,2,-4,2)
49.17	1.8529	1.6	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.83374

eV/atom

Energy/atom

-46.64052

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.6405

eV/atom

Volume/atom

26.28

Å³

c/a Ratio

0.6733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.7465

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.4055

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3796

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296984

Reference Citation

The crystal structure and related material properties of Pu6HfMgSb10 were obtained from the Materials Project database (MP-ID: mp-3296984, 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

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Raw CIF Data

# generated using pymatgen
data_Pu6HfMgSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32618137
_cell_length_b   9.32618055
_cell_length_c   6.27923227
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu6HfMgSb10
_chemical_formula_sum   'Pu6 Hf1 Mg1 Sb10'
_cell_volume   472.98225018
_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  0.61735520  0.00000000  0.24542791  1.0
  Pu  Pu1  1  0.38264480  0.00000000  0.75457209  1.0
  Pu  Pu2  1  0.00000000  0.61735520  0.24542791  1.0
  Pu  Pu3  1  1.00000000  0.38264480  0.75457209  1.0
  Pu  Pu4  1  0.38264480  0.38264480  0.24542791  1.0
  Pu  Pu5  1  0.61735520  0.61735520  0.75457209  1.0
  Hf  Hf6  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.26482034  0.00000000  0.25186561  1.0
  Sb  Sb9  1  0.73517966  0.00000000  0.74813439  1.0
  Sb  Sb10  1  1.00000000  0.26482034  0.25186561  1.0
  Sb  Sb11  1  0.00000000  0.73517966  0.74813439  1.0
  Sb  Sb12  1  0.73517966  0.73517966  0.25186561  1.0
  Sb  Sb13  1  0.26482034  0.26482034  0.74813439  1.0
  Sb  Sb14  1  0.33333300  0.66666700  0.00000000  1.0
  Sb  Sb15  1  0.66666700  0.33333300  0.00000000  1.0
  Sb  Sb16  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb17  1  0.33333300  0.66666700  0.50000000  1.0

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