Sc8Hg3Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294812 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Hg3Au

MP-ID

mp-3294812

Elements

Sites

Density

7.2551

g/cm³

Volume

265.13

Å³

Cell a

4.7796

Cell b

6.5105

Cell c

8.5203

α Angle

90.09

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
20.85	4.2601	10.4	(0,0,2)
21.32	4.1685	47.0	(1,0,1)
24.96	3.5675	43.5	(0,1,-2)
25.00	3.5621	44.2	(0,1,2)
25.36	3.5118	63.0	(1,1,-1)
25.38	3.5093	61.1	(1,1,1)
27.40	3.2552	50.3	(0,2,0)
31.29	2.8589	2.4	(1,1,-2)
31.32	2.8562	2.6	(1,1,2)
33.30	2.6905	8.8	(1,2,0)
34.43	2.6047	1.6	(0,1,-3)
34.47	2.6016	1.6	(0,1,3)
34.65	2.5886	13.1	(0,2,-2)
34.71	2.5845	11.1	(0,2,2)
34.96	2.5666	45.2	(1,2,-1)
34.99	2.5646	47.7	(1,2,1)
36.81	2.4416	100.0	(1,0,3)
37.64	2.3898	57.0	(2,0,0)
39.40	2.2872	3.2	(1,1,-3)
39.43	2.2850	4.6	(1,1,3)
42.19	2.1418	1.6	(0,2,-3)
42.26	2.1383	2.2	(0,2,3)
42.44	2.1301	11.9	(0,0,4)
43.42	2.0843	3.3	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.49642

eV/atom

Energy/atom

-24.65278

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6528

eV/atom

Volume/atom

22.09

Å³

c/a Ratio

1.7826

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.2866

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.968%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3895

smaller = more stable mixing

VEC

5.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.968

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.667

Related Tasks

Related computation task IDs (1)

aaahflzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294812

Reference Citation

The crystal structure and related material properties of Sc8Hg3Au were obtained from the Materials Project database (MP-ID: mp-3294812, 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_Sc8Hg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77957665
_cell_length_b   6.51049441
_cell_length_c   8.52027879
_cell_angle_alpha   90.09342736
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Hg3Au
_chemical_formula_sum   'Sc8 Hg3 Au1'
_cell_volume   265.12863072
_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  0.75000000  0.83745076  0.92356227  1.0
  Sc  Sc1  1  0.25000000  0.18086125  0.07130819  1.0
  Sc  Sc2  1  0.25000000  0.67424552  0.42306824  1.0
  Sc  Sc3  1  0.75000000  0.31917147  0.58502611  1.0
  Sc  Sc4  1  0.75000000  0.98630726  0.29851213  1.0
  Sc  Sc5  1  0.25000000  0.01394029  0.70061205  1.0
  Sc  Sc6  1  0.25000000  0.50954008  0.80390942  1.0
  Sc  Sc7  1  0.75000000  0.48067786  0.19268276  1.0
  Hg  Hg8  1  0.75000000  0.75972915  0.59642010  1.0
  Hg  Hg9  1  0.25000000  0.23729537  0.40261642  1.0
  Hg  Hg10  1  0.25000000  0.74272146  0.09727132  1.0
  Au  Au11  1  0.75000000  0.25805853  0.90501099  1.0

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