ScNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072255 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ScNi4Au

MP-ID

mp-1072255

Elements

Sites

Density

10.2112

g/cm³

Volume

77.52

Å³

Cell a

4.7860

Cell b

4.7860

Cell c

4.7860

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.76	3.9079	27.5	(1,0,0)
22.76	3.9078	27.5	(0,0,1)
22.76	3.9078	27.5	(0,1,0)
22.76	3.9077	27.5	(1,1,1)
26.33	3.3842	100.0	(1,1,0)
37.59	2.3931	34.8	(1,0,-1)
37.59	2.3931	34.8	(1,-1,0)
37.59	2.3930	34.8	(0,1,-1)
37.59	2.3930	34.8	(2,1,1)
37.59	2.3930	34.8	(1,1,2)
37.59	2.3930	34.8	(1,2,1)
44.39	2.0408	37.8	(1,-1,-1)
44.39	2.0408	37.8	(1,1,-1)
44.39	2.0408	37.8	(1,-1,1)
44.39	2.0408	37.8	(2,1,0)
44.39	2.0408	37.8	(2,0,1)
44.39	2.0408	37.8	(0,1,2)
44.39	2.0408	37.8	(0,2,1)
44.39	2.0408	37.8	(1,0,2)
44.39	2.0408	37.8	(1,2,0)
44.39	2.0407	75.6	(2,2,1)
44.39	2.0407	37.8	(1,2,2)
46.48	1.9539	29.1	(2,0,0)
46.48	1.9539	29.1	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.40065

eV/atom

Energy/atom

-5.85514

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6897

eV/atom

Volume/atom

12.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3134

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.4006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3412

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.197

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjajs aaadssai aaaekvip aaaeuwph aaafyhgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072255

Reference Citation

The crystal structure and related material properties of ScNi4Au were obtained from the Materials Project database (MP-ID: mp-1072255, 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_ScNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78600331
_cell_length_b   4.78596745
_cell_length_c   4.78596930
_cell_angle_alpha   60.00155878
_cell_angle_beta   60.00181624
_cell_angle_gamma   60.00179327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi4Au
_chemical_formula_sum   'Sc1 Ni4 Au1'
_cell_volume   77.52015067
_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  0.99999484  0.00000337  0.00000250  1.0
  Ni  Ni1  1  0.62459668  0.62459700  0.12620934  1.0
  Ni  Ni2  1  0.62459677  0.12620916  0.62459698  1.0
  Ni  Ni3  1  0.12621072  0.62459587  0.62459672  1.0
  Ni  Ni4  1  0.62459591  0.62459447  0.62459526  1.0
  Au  Au5  1  0.25000309  0.24999814  0.24999820  1.0

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