ScInAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30395 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScInAu2

MP-ID

mp-30395

Elements

Sites

Density

11.9785

g/cm³

Volume

76.76

Å³

Cell a

4.7703

Cell b

4.7703

Cell c

4.7703

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
22.83	3.8950	3.9	(1,1,1)
26.42	3.3731	21.5	(1,1,0)
37.72	2.3852	100.0	(2,1,1)
44.54	2.0341	2.1	(2,2,1)
46.64	1.9475	6.8	(2,2,2)
54.40	1.6866	17.2	(2,2,0)
61.47	1.5085	9.3	(3,2,1)
68.09	1.3771	35.1	(3,3,2)
80.55	1.1926	11.2	(4,2,2)
86.57	1.1244	5.0	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.68778

eV/atom

Energy/atom

-34.47453

eV/atom

Energy above Hull

0.0099

eV/atom

Uncorrected Energy

-34.4745

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

101.827

GPa

G_VRH

24.732

GPa

Young's Modulus E

68.639

GPa

Poisson Ratio ν

0.388

Pugh Ratio K/G

4.117

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.890

Lame λ

85.339

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5072

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.467

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.8900

Homogeneous Poisson ν

0.3880

Debye Temperature

180.5

Sound Velocity

1,623.8

m/s

Homogeneity

0.3880

Related Tasks

Related computation task IDs (5)

aaadmswl aaadsqiq aaaehhbw aaaeusiz aaafcaqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30395

Reference Citation

The crystal structure and related material properties of ScInAu2 were obtained from the Materials Project database (MP-ID: mp-30395, 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_ScInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77031444
_cell_length_b   4.77031444
_cell_length_c   4.77031444
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInAu2
_chemical_formula_sum   'Sc1 In1 Au2'
_cell_volume   76.75841943
_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  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  0.00000000  -0.00000000  0.00000000  1.0
  Au  Au2  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au3  1  0.75000000  0.75000000  0.75000000  1.0

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