GdNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071438 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

GdNi4Au

MP-ID

mp-1071438

Elements

Sites

Density

11.2960

g/cm³

Volume

86.58

Å³

Cell a

4.9657

Cell b

4.9657

Cell c

4.9657

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

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 11)

2θ	d (Å)	I	hkl
21.92	4.0545	18.3	(1,1,1)
25.37	3.5113	1.2	(1,1,0)
36.18	2.4829	68.2	(2,1,1)
42.70	2.1174	100.0	(2,2,1)
44.70	2.0273	13.8	(2,2,2)
57.18	1.6111	4.9	(3,2,2)
65.07	1.4335	25.0	(3,3,2)
69.56	1.3515	30.5	(3,3,3)
76.78	1.2414	22.0	(4,2,2)
81.00	1.1870	4.1	(4,3,2)
87.94	1.1104	11.6	(4,3,1)

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Energy Properties

Formation Energy/atom

0.49468

eV/atom

Energy/atom

-6.25041

eV/atom

Energy above Hull

0.8554

eV/atom

Uncorrected Energy

-6.2504

eV/atom

Volume/atom

14.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3418

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015500

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

0.5119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.153%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3873

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.096

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjadr aaacwagr aaadsaet aaaeuiln aaafxhlt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071438

Reference Citation

The crystal structure and related material properties of GdNi4Au were obtained from the Materials Project database (MP-ID: mp-1071438, 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_GdNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96572384
_cell_length_b   4.96572384
_cell_length_c   4.96572384
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNi4Au
_chemical_formula_sum   'Gd1 Ni4 Au1'
_cell_volume   86.58301245
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.62490700  0.62490700  0.12527900  1.0
  Ni  Ni2  1  0.62490700  0.12527900  0.62490700  1.0
  Ni  Ni3  1  0.12527900  0.62490700  0.62490700  1.0
  Ni  Ni4  1  0.62490700  0.62490700  0.62490700  1.0
  Au  Au5  1  0.25000000  0.25000000  0.25000000  1.0

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