Sc3Al8Os3Au

High-Entropy Materials HEA

MP-ID: mp-3292943 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sc3Al8Os3Au

MP-ID

mp-3292943

Elements

Sites

Density

7.6841

g/cm³

Volume

241.68

Å³

Cell a

6.2289

Cell b

6.2289

Cell c

6.2289

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
24.76	3.5963	82.0	(1,1,1)
28.66	3.1145	54.0	(2,0,0)
32.13	2.7857	3.3	(2,1,0)
40.98	2.2023	100.0	(2,2,0)
43.59	2.0763	1.2	(3,0,0)
48.47	1.8781	43.9	(3,1,1)
50.77	1.7981	16.5	(2,2,2)
59.35	1.5572	15.7	(4,0,0)
61.37	1.5107	1.3	(4,1,0)
65.30	1.4290	17.4	(3,3,1)
67.21	1.3928	23.1	(4,2,0)
74.65	1.2715	30.5	(4,2,2)
80.05	1.1988	14.3	(3,3,3)
83.59	1.1567	1.1	(4,3,2)
88.87	1.1011	9.6	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.71295

eV/atom

Energy/atom

-20.55247

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5525

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.533

Element Family

PostTransition-Noble

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.5009

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.154%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3505

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292943

Reference Citation

The crystal structure and related material properties of Sc3Al8Os3Au were obtained from the Materials Project database (MP-ID: mp-3292943, 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_Sc3Al8Os3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22893979
_cell_length_b   6.22893979
_cell_length_c   6.22893979
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Al8Os3Au
_chemical_formula_sum   'Sc3 Al8 Os3 Au1'
_cell_volume   241.68093864
_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  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.00000000  0.50000000  0.00000000  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al3  1  0.28260964  0.28260964  0.28260964  1.0
  Al  Al4  1  0.71739036  0.71739036  0.71739036  1.0
  Al  Al5  1  0.71739036  0.71739036  0.28260964  1.0
  Al  Al6  1  0.71739036  0.28260964  0.71739036  1.0
  Al  Al7  1  0.28260964  0.28260964  0.71739036  1.0
  Al  Al8  1  0.28260964  0.71739036  0.28260964  1.0
  Al  Al9  1  0.28260964  0.71739036  0.71739036  1.0
  Al  Al10  1  0.71739036  0.28260964  0.28260964  1.0
  Os  Os11  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os12  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os13  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au14  1  0.00000000  0.00000000  0.00000000  1.0

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