Hf10SnHgPb6

High-Entropy Materials HEA

MP-ID: mp-3294652 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf10SnHgPb6

MP-ID

mp-3294652

Elements

Sites

Density

13.9501

g/cm³

Volume

398.46

Å³

Cell a

8.8272

Cell b

8.8272

Cell c

5.9048

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
25.19	3.5352	1.4	(2,-1,-1,1)
30.27	2.9524	10.3	(0,0,0,2)
30.95	2.8894	2.5	(3,-1,-2,0)
34.56	2.5953	54.3	(3,-1,-2,1)
35.22	2.5482	91.7	(3,0,-3,0)
36.62	2.4540	100.0	(2,-1,-1,2)
38.53	2.3365	1.1	(2,0,-2,2)
45.45	1.9955	7.0	(4,-1,-3,1)
45.45	1.9955	13.9	(3,1,-4,1)
47.11	1.9291	2.7	(3,0,-3,2)
47.11	1.9291	1.3	(0,3,-3,2)
51.72	1.7676	27.0	(4,-2,-2,2)
54.59	1.6812	3.0	(5,-2,-3,1)
54.59	1.6812	6.0	(3,2,-5,1)
55.05	1.6682	1.7	(4,1,-5,0)
56.58	1.6267	13.5	(3,-1,-2,3)
57.44	1.6044	1.7	(4,0,-4,2)
60.56	1.5289	1.5	(5,0,-5,0)
62.96	1.4762	9.2	(0,0,0,4)
63.20	1.4712	2.1	(6,-3,-3,0)
63.20	1.4712	4.1	(3,3,-6,0)
64.12	1.4524	20.3	(5,-1,-4,2)
64.50	1.4447	1.7	(4,2,-6,0)
64.61	1.4425	7.5	(4,-1,-3,3)

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Energy Properties

Formation Energy/atom

-0.17051

eV/atom

Energy/atom

-48.13379

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.1338

eV/atom

Volume/atom

22.14

Å³

c/a Ratio

0.6689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.556

Element Family

5d-TM

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

1.6563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4792

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294652

Reference Citation

The crystal structure and related material properties of Hf10SnHgPb6 were obtained from the Materials Project database (MP-ID: mp-3294652, 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_Hf10SnHgPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82722078
_cell_length_b   8.82721955
_cell_length_c   5.90474762
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf10SnHgPb6
_chemical_formula_sum   'Hf10 Sn1 Hg1 Pb6'
_cell_volume   398.45553935
_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  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf2  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf3  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf4  1  0.72047732  0.72047732  0.74869545  1.0
  Hf  Hf5  1  0.27952268  0.00000000  0.74869545  1.0
  Hf  Hf6  1  1.00000000  0.27952268  0.74869545  1.0
  Hf  Hf7  1  0.27952268  0.27952268  0.25130455  1.0
  Hf  Hf8  1  0.72047732  0.00000000  0.25130455  1.0
  Hf  Hf9  1  0.00000000  0.72047732  0.25130455  1.0
  Sn  Sn10  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.38387208  0.38387208  0.75136797  1.0
  Pb  Pb13  1  0.61612792  0.00000000  0.75136797  1.0
  Pb  Pb14  1  1.00000000  0.61612792  0.75136797  1.0
  Pb  Pb15  1  0.61612792  0.61612792  0.24863203  1.0
  Pb  Pb16  1  0.38387208  0.00000000  0.24863203  1.0
  Pb  Pb17  1  0.00000000  0.38387208  0.24863203  1.0

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