Pu6HfNbSb10

High-Entropy Materials HEA

MP-ID: mp-3296476 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pu6HfNbSb10

MP-ID

mp-3296476

Elements

Sites

Density

10.4542

g/cm³

Volume

469.05

Å³

Cell a

9.3206

Cell b

9.3206

Cell c

6.2346

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
19.04	4.6603	1.8	(2,-1,-1,0)
22.02	4.0359	7.2	(2,0,-2,0)
23.84	3.7327	28.7	(2,-1,-1,1)
28.64	3.1173	18.1	(0,0,0,2)
29.27	3.0509	2.2	(3,-1,-2,0)
32.68	2.7404	79.3	(3,-1,-2,1)
33.30	2.6906	88.2	(3,0,-3,0)
34.62	2.5911	100.0	(2,-1,-1,2)
36.42	2.4671	3.0	(2,0,-2,2)
40.29	2.2387	1.4	(4,-1,-3,0)
41.37	2.1827	10.1	(4,-2,-2,1)
41.41	2.1804	2.9	(3,-1,-2,2)
42.92	2.1070	15.2	(4,-1,-3,1)
42.92	2.1070	15.2	(3,1,-4,1)
44.48	2.0368	2.2	(3,-3,0,2)
44.48	2.0368	4.4	(3,0,-3,2)
47.93	1.8980	4.9	(2,-1,-1,3)
48.79	1.8664	24.6	(4,-2,-2,2)
49.20	1.8518	3.3	(5,-2,-3,0)
50.17	1.8184	2.0	(4,-1,-3,2)
51.48	1.7752	6.3	(5,-2,-3,1)
51.48	1.7752	3.2	(3,2,-5,1)
51.91	1.7614	2.5	(5,-1,-4,0)
53.34	1.7176	20.0	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.84672

eV/atom

Energy/atom

-47.79598

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.7960

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

0.6689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.3999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066940

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

5.1324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3682

smaller = more stable mixing

VEC

5.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296476

Reference Citation

The crystal structure and related material properties of Pu6HfNbSb10 were obtained from the Materials Project database (MP-ID: mp-3296476, 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_Pu6HfNbSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32056327
_cell_length_b   9.32056280
_cell_length_c   6.23455822
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu6HfNbSb10
_chemical_formula_sum   'Pu6 Hf1 Nb1 Sb10'
_cell_volume   469.05156487
_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  0.61574775  1.00000000  0.25009021  1.0
  Pu  Pu1  1  0.38425225  0.00000000  0.74990979  1.0
  Pu  Pu2  1  1.00000000  0.61574775  0.25009021  1.0
  Pu  Pu3  1  0.00000000  0.38425225  0.74990979  1.0
  Pu  Pu4  1  0.38425225  0.38425225  0.25009021  1.0
  Pu  Pu5  1  0.61574775  0.61574775  0.74990979  1.0
  Hf  Hf6  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.26257849  0.00000000  0.24658470  1.0
  Sb  Sb9  1  0.73742151  1.00000000  0.75341530  1.0
  Sb  Sb10  1  0.00000000  0.26257849  0.24658470  1.0
  Sb  Sb11  1  1.00000000  0.73742151  0.75341530  1.0
  Sb  Sb12  1  0.73742151  0.73742151  0.24658470  1.0
  Sb  Sb13  1  0.26257849  0.26257849  0.75341530  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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