Sc8In4Hg3Au5

High-Entropy Materials HEA

MP-ID: mp-3296493 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sc8In4Hg3Au5

MP-ID

mp-3296493

Elements

Sites

Density

9.5570

g/cm³

Volume

417.96

Å³

Cell a

7.6629

Cell b

7.6629

Cell c

7.1181

α Angle

89.91

β Angle

89.91

γ Angle

89.70

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
16.32	5.4327	13.9	(1,1,0)
16.40	5.4042	13.0	(1,-1,0)
16.99	5.2194	7.4	(1,0,1)
17.02	5.2110	7.8	(1,0,-1)
20.54	4.3234	1.4	(1,1,1)
20.64	4.3042	3.6	(1,-1,1)
23.22	3.8314	2.6	(2,0,0)
25.02	3.5590	100.0	(0,0,2)
25.95	3.4341	63.7	(2,1,0)
26.06	3.4197	60.1	(2,-1,0)
32.98	2.7163	6.3	(2,2,0)
33.15	2.7021	7.8	(2,-2,0)
34.36	2.6097	9.8	(2,0,2)
34.42	2.6055	11.3	(2,0,-2)
35.34	2.5398	3.3	(2,2,1)
35.40	2.5359	2.5	(2,2,-1)
35.54	2.5262	5.5	(2,-2,1)
36.31	2.4740	56.2	(2,1,2)
36.39	2.4686	55.6	(2,1,-2)
36.42	2.4668	54.3	(2,-1,2)
36.45	2.4650	56.7	(2,-1,-2)
37.04	2.4270	70.6	(3,1,0)
37.16	2.4194	63.7	(3,-1,0)
37.39	2.4054	2.8	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.69282

eV/atom

Energy/atom

-29.81934

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8193

eV/atom

Volume/atom

20.90

Å³

c/a Ratio

0.9289

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sc · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

0.3100

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4682

smaller = more stable mixing

VEC

6.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296493

Reference Citation

The crystal structure and related material properties of Sc8In4Hg3Au5 were obtained from the Materials Project database (MP-ID: mp-3296493, 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_Sc8In4Hg3Au5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66286022
_cell_length_b   7.66286022
_cell_length_c   7.11810348
_cell_angle_alpha   89.90690997
_cell_angle_beta   89.90690997
_cell_angle_gamma   89.69860191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8In4Hg3Au5
_chemical_formula_sum   'Sc8 In4 Hg3 Au5'
_cell_volume   417.96407497
_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  0.14776362  0.14776362  0.99370311  1.0
  Sc  Sc1  1  0.85725640  0.85725640  0.00098214  1.0
  Sc  Sc2  1  0.64669174  0.33589583  0.50512073  1.0
  Sc  Sc3  1  0.33589583  0.64669174  0.50512073  1.0
  Sc  Sc4  1  0.69107684  0.30354507  0.99533677  1.0
  Sc  Sc5  1  0.30354507  0.69107684  0.99533677  1.0
  Sc  Sc6  1  0.82662996  0.82662996  0.49963642  1.0
  Sc  Sc7  1  0.18108019  0.18108019  0.50468342  1.0
  In  In8  1  0.50043439  0.99860617  0.25681270  1.0
  In  In9  1  0.49829549  0.00425230  0.74592415  1.0
  In  In10  1  0.99860617  0.50043439  0.25681270  1.0
  In  In11  1  0.00425230  0.49829549  0.74592415  1.0
  Hg  Hg12  1  0.36745989  0.36745989  0.20999036  1.0
  Hg  Hg13  1  0.63264139  0.63264139  0.78330741  1.0
  Hg  Hg14  1  0.63178403  0.63178403  0.22032702  1.0
  Au  Au15  1  0.87007960  0.13125329  0.71510201  1.0
  Au  Au16  1  0.87145539  0.13404879  0.28260077  1.0
  Au  Au17  1  0.36975163  0.36975163  0.78557885  1.0
  Au  Au18  1  0.13404879  0.87145539  0.28260077  1.0
  Au  Au19  1  0.13125329  0.87007960  0.71510201  1.0

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