HfPa6NbSb10

High-Entropy Materials HEA

MP-ID: mp-3294011 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

HfPa6NbSb10

MP-ID

mp-3294011

Elements

Sites

Density

10.3754

g/cm³

Volume

460.17

Å³

Cell a

9.3175

Cell b

9.3175

Cell c

6.1205

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
18.19	4.8764	1.0	(1,0,-1,1)
19.05	4.6587	1.7	(2,-1,-1,0)
22.03	4.0346	7.2	(2,0,-2,0)
24.01	3.7070	8.2	(1,1,-2,1)
24.01	3.7070	16.4	(2,-1,-1,1)
29.18	3.0603	17.0	(0,0,0,2)
29.28	3.0499	1.3	(3,-1,-2,0)
32.81	2.7297	76.4	(3,-1,-2,1)
33.31	2.6897	92.7	(3,0,-3,0)
35.08	2.5578	100.0	(2,-1,-1,2)
36.86	2.4382	2.8	(2,0,-2,2)
40.30	2.2380	1.0	(4,-1,-3,0)
41.48	2.1770	8.1	(4,-2,-2,1)
41.82	2.1603	2.6	(3,-1,-2,2)
43.03	2.1019	21.0	(4,-1,-3,1)
43.03	2.1019	10.5	(4,-3,-1,1)
44.86	2.0203	6.9	(3,0,-3,2)
48.73	1.8688	4.1	(2,-1,-1,3)
49.16	1.8535	8.3	(2,2,-4,2)
49.16	1.8535	16.5	(4,-2,-2,2)
49.22	1.8512	1.0	(3,2,-5,0)
49.22	1.8512	2.0	(5,-2,-3,0)
50.52	1.8065	2.2	(4,-1,-3,2)
51.58	1.7719	3.1	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.64485

eV/atom

Energy/atom

-44.42734

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.4273

eV/atom

Volume/atom

25.56

Å³

c/a Ratio

0.6569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.4084

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018270

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

6.5788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.297%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2843

smaller = more stable mixing

VEC

4.917

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)

aaahfkut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294011

Reference Citation

The crystal structure and related material properties of HfPa6NbSb10 were obtained from the Materials Project database (MP-ID: mp-3294011, 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_HfPa6NbSb10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31746612
_cell_length_b   9.31746615
_cell_length_c   6.12053794
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPa6NbSb10
_chemical_formula_sum   'Hf1 Pa6 Nb1 Sb10'
_cell_volume   460.16747571
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.50000000  1.0
  Pa  Pa1  1  0.61543624  1.00000000  0.24920991  1.0
  Pa  Pa2  1  0.38456376  0.00000000  0.75079009  1.0
  Pa  Pa3  1  1.00000000  0.61543624  0.24920991  1.0
  Pa  Pa4  1  0.00000000  0.38456376  0.75079009  1.0
  Pa  Pa5  1  0.38456376  0.38456376  0.24920991  1.0
  Pa  Pa6  1  0.61543624  0.61543624  0.75079009  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb8  1  0.26715800  1.00000000  0.24783235  1.0
  Sb  Sb9  1  0.73284200  0.00000000  0.75216765  1.0
  Sb  Sb10  1  1.00000000  0.26715800  0.24783235  1.0
  Sb  Sb11  1  0.00000000  0.73284200  0.75216765  1.0
  Sb  Sb12  1  0.73284200  0.73284200  0.24783235  1.0
  Sb  Sb13  1  0.26715800  0.26715800  0.75216765  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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