Sc10SiSn6Hg

High-Entropy Materials HEA

MP-ID: mp-3294669 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Sc10SiSn6Hg

MP-ID

mp-3294669

Elements

Sites

Density

5.7094

g/cm³

Volume

404.42

Å³

Cell a

8.6582

Cell b

8.6582

Cell c

6.2294

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
11.80	7.4982	6.6	(1,-1,0,0)
11.80	7.4982	6.6	(0,1,-1,0)
11.80	7.4982	6.6	(1,0,-1,0)
14.22	6.2294	11.2	(0,0,0,1)
18.52	4.7916	7.9	(1,-1,0,-1)
18.52	4.7916	7.9	(1,-1,0,1)
18.52	4.7916	7.9	(0,1,-1,1)
18.52	4.7916	7.9	(1,0,-1,1)
18.52	4.7916	7.9	(1,0,-1,-1)
18.52	4.7916	7.9	(0,1,-1,-1)
23.73	3.7491	27.7	(2,-2,0,0)
23.73	3.7491	27.7	(0,2,-2,0)
23.73	3.7491	27.7	(2,0,-2,0)
25.05	3.5550	49.0	(1,-2,1,-1)
25.05	3.5550	59.4	(2,-1,-1,1)
25.05	3.5549	5.2	(1,1,-2,1)
25.05	3.5549	49.0	(1,1,-2,-1)
27.77	3.2122	5.0	(2,-2,0,-1)
27.77	3.2122	5.0	(2,-2,0,1)
27.77	3.2122	5.0	(0,2,-2,1)
27.77	3.2122	5.0	(2,0,-2,1)
27.77	3.2122	5.0	(0,2,-2,-1)
27.77	3.2122	5.0	(2,0,-2,-1)
28.66	3.1147	40.7	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.72419

eV/atom

Energy/atom

-18.53550

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5355

eV/atom

Volume/atom

22.47

Å³

c/a Ratio

0.7195

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6183

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.056

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

0.3637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2974

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294669

Reference Citation

The crystal structure and related material properties of Sc10SiSn6Hg were obtained from the Materials Project database (MP-ID: mp-3294669, 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_Sc10SiSn6Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65816945
_cell_length_b   8.65818000
_cell_length_c   6.22940393
_cell_angle_alpha   89.99989946
_cell_angle_beta   90.00000294
_cell_angle_gamma   120.00035038
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc10SiSn6Hg
_chemical_formula_sum   'Sc10 Si1 Sn6 Hg1'
_cell_volume   404.41595652
_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
  Sc  Sc0  1  0.66665983  0.33333074  0.00000024  1.0
  Sc  Sc1  1  0.33334017  0.66666926  0.99999976  1.0
  Sc  Sc2  1  0.33332954  0.66666618  0.49999979  1.0
  Sc  Sc3  1  0.66667046  0.33333382  0.50000021  1.0
  Sc  Sc4  1  0.73662643  0.73662401  0.72225085  1.0
  Sc  Sc5  1  0.26337299  0.99999780  0.72224918  1.0
  Sc  Sc6  1  0.99999985  0.26337042  0.72225003  1.0
  Sc  Sc7  1  0.26337357  0.26337599  0.27774915  1.0
  Sc  Sc8  1  0.73662701  0.00000220  0.27775082  1.0
  Sc  Sc9  1  0.00000015  0.73662958  0.27774997  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn11  1  0.38921634  0.38921584  0.75396383  1.0
  Sn  Sn12  1  0.61078364  0.99999898  0.75396528  1.0
  Sn  Sn13  1  0.99999959  0.61078386  0.75396527  1.0
  Sn  Sn14  1  0.61078366  0.61078416  0.24603617  1.0
  Sn  Sn15  1  0.38921636  0.00000102  0.24603472  1.0
  Sn  Sn16  1  0.00000041  0.38921614  0.24603473  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.00000000  1.0

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