GdInAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080496 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

GdInAu

MP-ID

mp-1080496

Elements

Sites

Density

11.1426

g/cm³

Volume

209.69

Å³

Cell a

7.7169

Cell b

7.7169

Cell c

4.0660

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
23.05	3.8585	8.4	(1,-2,1,0)
23.05	3.8585	8.4	(1,1,-2,0)
23.05	3.8585	8.4	(2,-1,-1,0)
25.65	3.4736	5.8	(0,1,-1,1)
25.65	3.4736	5.8	(1,-1,0,1)
25.65	3.4736	5.8	(1,0,-1,1)
26.68	3.3415	2.1	(0,2,-2,0)
26.68	3.3415	4.1	(2,0,-2,0)
31.98	2.7988	38.1	(1,-2,1,1)
31.98	2.7988	38.1	(1,1,-2,1)
31.98	2.7988	38.1	(2,-1,-1,1)
34.75	2.5816	50.0	(0,2,-2,1)
34.75	2.5816	100.0	(2,0,-2,1)
35.54	2.5260	15.7	(1,2,-3,0)
35.54	2.5260	15.7	(2,1,-3,0)
35.54	2.5260	15.7	(3,-1,-2,0)
40.49	2.2277	23.8	(0,3,-3,0)
40.49	2.2277	47.7	(3,0,-3,0)
42.11	2.1456	20.2	(1,2,-3,1)
42.11	2.1456	20.2	(2,1,-3,1)
42.11	2.1456	20.2	(3,-1,-2,1)
44.57	2.0330	39.8	(0,0,0,2)
46.48	1.9537	1.3	(3,0,-3,1)
47.11	1.9292	9.1	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.82726

eV/atom

Energy/atom

-39.68078

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.6808

eV/atom

Volume/atom

23.30

Å³

c/a Ratio

0.5269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.7364

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.103660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5487

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.250

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (5)

aaadncit aaadrcgi aaaelxli aaaetzvl aaafxczz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080496

Reference Citation

The crystal structure and related material properties of GdInAu were obtained from the Materials Project database (MP-ID: mp-1080496, 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_GdInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71690078
_cell_length_b   7.71692124
_cell_length_c   4.06601748
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99991529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdInAu
_chemical_formula_sum   'Gd3 In3 Au3'
_cell_volume   209.69459084
_cell_formula_units_Z   3
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  -0.00000026  0.40743555  0.50000000  1.0
  Gd  Gd1  1  0.59256419  0.59256445  0.50000000  1.0
  Gd  Gd2  1  0.40743570  0.00000000  0.50000000  1.0
  In  In3  1  0.99999946  0.74313541  -0.00000000  1.0
  In  In4  1  0.25686405  0.25686459  -0.00000000  1.0
  In  In5  1  0.74313558  -0.00000000  -0.00000000  1.0
  Au  Au6  1  0.00000063  -0.00000000  0.50000000  1.0
  Au  Au7  1  0.33333282  0.66666699  -0.00000000  1.0
  Au  Au8  1  0.66666683  0.33333301  -0.00000000  1.0

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