Sc8Cu4IrAu3

High-Entropy Materials HEA

MP-ID: mp-3292964 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Sc8Cu4IrAu3

MP-ID

mp-3292964

Elements

Sites

Density

8.0828

g/cm³

Volume

286.99

Å³

Cell a

6.6254

Cell b

4.6527

Cell c

9.3100

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
23.35	3.8089	22.4	(1,0,2)
23.36	3.8088	22.4	(1,0,-2)
23.36	3.8076	45.1	(1,1,0)
26.91	3.3127	30.9	(2,0,0)
27.10	3.2908	60.7	(0,1,2)
38.56	2.3347	100.0	(2,1,2)
38.56	2.3346	100.0	(2,1,-2)
38.69	2.3275	49.4	(0,0,4)
38.71	2.3264	49.6	(0,2,0)
45.46	1.9953	4.2	(3,0,2)
45.46	1.9953	4.2	(3,0,-2)
45.46	1.9951	8.2	(3,1,0)
45.69	1.9859	8.2	(1,1,4)
45.69	1.9859	8.2	(1,1,-4)
45.70	1.9854	8.2	(1,2,2)
45.70	1.9853	8.2	(1,2,-2)
47.76	1.9045	7.1	(2,0,4)
47.76	1.9044	7.1	(2,0,-4)
47.77	1.9038	14.1	(2,2,0)
55.48	1.6563	16.8	(4,0,0)
55.88	1.6454	32.9	(0,2,4)
61.19	1.5148	3.6	(3,1,4)
61.19	1.5148	3.6	(3,1,-4)
61.20	1.5145	3.7	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.61380

eV/atom

Energy/atom

-21.78188

eV/atom

Energy above Hull

0.0016

eV/atom

Uncorrected Energy

-21.7819

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.4052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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 · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

0.3118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4593

smaller = more stable mixing

VEC

6.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292964

Reference Citation

The crystal structure and related material properties of Sc8Cu4IrAu3 were obtained from the Materials Project database (MP-ID: mp-3292964, 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_Sc8Cu4IrAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62536198
_cell_length_b   4.65272514
_cell_length_c   9.31001127
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99859488
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Cu4IrAu3
_chemical_formula_sum   'Sc8 Cu4 Ir1 Au3'
_cell_volume   286.99029824
_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  0.99456859  0.75000000  0.11802320  1.0
  Sc  Sc1  1  0.50535471  0.75000000  0.11806706  1.0
  Sc  Sc2  1  0.00039288  0.24999900  0.37504521  1.0
  Sc  Sc3  1  0.49956290  0.24999900  0.37502537  1.0
  Sc  Sc4  1  0.50542984  0.75000000  0.63196677  1.0
  Sc  Sc5  1  0.99462827  0.75000000  0.63200818  1.0
  Sc  Sc6  1  0.50974080  0.24999900  0.87504026  1.0
  Sc  Sc7  1  0.99025635  0.24999900  0.87502881  1.0
  Cu  Cu8  1  0.74992684  0.24999900  0.12208755  1.0
  Cu  Cu9  1  0.24985429  0.75000000  0.37466228  1.0
  Cu  Cu10  1  0.75006172  0.24999900  0.62801828  1.0
  Cu  Cu11  1  0.25028542  0.75000000  0.87478408  1.0
  Ir  Ir12  1  0.74995827  0.75000000  0.87504361  1.0
  Au  Au13  1  0.24992224  0.24999900  0.12324960  1.0
  Au  Au14  1  0.75000573  0.75000000  0.37512969  1.0
  Au  Au15  1  0.25005113  0.24999900  0.62682203  1.0

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