Hf3Zr7Sn7Hg

High-Entropy Materials HEA

MP-ID: mp-3294245 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Hf3Zr7Sn7Hg

MP-ID

mp-3294245

Elements

Sites

Density

9.2575

g/cm³

Volume

395.62

Å³

Cell a

8.7744

Cell b

8.7744

Cell c

5.9336

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

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
11.65	7.5988	1.7	(1,0,-1,0)
14.93	5.9336	1.5	(0,0,0,1)
18.98	4.6767	1.3	(1,0,-1,1)
20.24	4.3872	4.1	(2,-1,-1,0)
20.24	4.3872	8.1	(1,1,-2,0)
23.41	3.7994	1.7	(2,0,-2,0)
25.25	3.5277	1.5	(2,-1,-1,1)
25.25	3.5277	3.0	(1,1,-2,1)
30.12	2.9668	1.5	(0,0,0,2)
34.70	2.5852	30.5	(3,-1,-2,1)
35.44	2.5330	80.8	(3,0,-3,0)
36.56	2.4576	100.0	(2,-1,-1,2)
41.15	2.1936	4.8	(4,-2,-2,0)
45.68	1.9860	13.0	(4,-1,-3,1)
51.83	1.7638	9.5	(4,-2,-2,2)
51.83	1.7638	18.9	(2,2,-4,2)
54.89	1.6726	4.5	(5,-2,-3,1)
55.41	1.6582	6.1	(5,-1,-4,0)
56.49	1.6290	7.5	(3,-1,-2,3)
60.96	1.5198	1.7	(5,0,-5,0)
62.62	1.4834	7.5	(0,0,0,4)
63.63	1.4624	2.3	(6,-3,-3,0)
63.63	1.4624	4.6	(3,3,-6,0)
64.36	1.4475	24.4	(5,-1,-4,2)

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Energy Properties

Formation Energy/atom

-0.56537

eV/atom

Energy/atom

-29.30392

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3039

eV/atom

Volume/atom

21.98

Å³

c/a Ratio

0.6762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.389

Element Family

4d-TM

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1938

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9251

J/mol·K

Ω Parameter

0.4407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3203

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8611

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294245

Reference Citation

The crystal structure and related material properties of Hf3Zr7Sn7Hg were obtained from the Materials Project database (MP-ID: mp-3294245, 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_Hf3Zr7Sn7Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77439060
_cell_length_b   8.77438986
_cell_length_c   5.93357681
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr7Sn7Hg
_chemical_formula_sum   'Hf3 Zr7 Sn7 Hg1'
_cell_volume   395.62258669
_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  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf2  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr4  1  0.28110555  0.00047542  0.25315109  1.0
  Zr  Zr5  1  0.28110555  0.28063013  0.74684891  1.0
  Zr  Zr6  1  0.99952458  0.71889445  0.74684891  1.0
  Zr  Zr7  1  0.99952458  0.28063013  0.25315109  1.0
  Zr  Zr8  1  0.71936987  0.71889445  0.25315109  1.0
  Zr  Zr9  1  0.71936987  0.00047542  0.74684891  1.0
  Sn  Sn10  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn11  1  0.61598542  0.00083487  0.24768584  1.0
  Sn  Sn12  1  0.61598542  0.61515055  0.75231416  1.0
  Sn  Sn13  1  0.99916513  0.38401458  0.75231416  1.0
  Sn  Sn14  1  0.99916513  0.61515055  0.24768584  1.0
  Sn  Sn15  1  0.38484945  0.38401458  0.24768584  1.0
  Sn  Sn16  1  0.38484945  0.00083487  0.75231416  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.00000000  1.0

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