GdAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080612 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

GdAlCu

MP-ID

mp-1080612

Elements

Sites

Density

7.0877

g/cm³

Volume

174.15

Å³

Cell a

7.0721

Cell b

7.0664

Cell c

4.0250

α Angle

90.00

β Angle

90.00

γ Angle

120.02

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
14.47	6.1231	12.6	(1,0,-1,0)
14.47	6.1229	12.6	(1,-1,0,0)
14.48	6.1182	12.9	(0,1,-1,0)
22.08	4.0250	79.4	(0,0,0,1)
25.19	3.5360	36.0	(2,-1,-1,0)
25.21	3.5333	34.4	(1,1,-2,0)
25.21	3.5332	34.4	(1,-2,1,0)
29.17	3.0615	32.9	(2,0,-2,0)
29.17	3.0615	33.0	(2,-2,0,0)
29.19	3.0591	33.4	(0,2,-2,0)
33.74	2.6565	96.8	(2,-1,-1,1)
33.76	2.6553	97.6	(1,1,-2,1)
33.76	2.6553	97.5	(1,-2,1,1)
36.89	2.4367	99.2	(2,0,-2,1)
36.89	2.4367	99.2	(2,-2,0,1)
36.91	2.4355	100.0	(0,2,-2,1)
38.91	2.3148	15.7	(3,-1,-2,0)
38.91	2.3148	15.7	(3,-2,-1,0)
38.93	2.3135	15.5	(2,1,-3,0)
38.93	2.3135	15.5	(2,-3,1,0)
38.94	2.3127	15.2	(1,2,-3,0)
38.94	2.3127	15.2	(1,-3,2,0)
44.38	2.0410	18.3	(3,0,-3,0)
44.39	2.0410	18.3	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.42811

eV/atom

Energy/atom

-20.75341

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7534

eV/atom

Volume/atom

19.35

Å³

c/a Ratio

0.5691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.6442

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.043890

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

0.4353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2872

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.111

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)

aaadnerv aaadsqrp aaaemcxp aaaetzwn aaafixqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080612

Reference Citation

The crystal structure and related material properties of GdAlCu were obtained from the Materials Project database (MP-ID: mp-1080612, 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_GdAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07205088
_cell_length_b   7.06642559
_cell_length_c   4.02494823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02459260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdAlCu
_chemical_formula_sum   'Gd3 Al3 Cu3'
_cell_volume   174.15198174
_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  0.41593378  0.41673215  -0.00000000  1.0
  Gd  Gd1  1  0.58376668  0.00000136  0.00000000  1.0
  Gd  Gd2  1  0.99920203  0.58326145  -0.00000000  1.0
  Al  Al3  1  0.76891312  0.76864969  0.50000000  1.0
  Al  Al4  1  0.23036685  -0.00000087  0.50000000  1.0
  Al  Al5  1  0.00025887  0.23134554  0.50000000  1.0
  Cu  Cu6  1  0.66788543  0.33341442  0.50000000  1.0
  Cu  Cu7  1  0.33446872  0.66660228  0.50000000  1.0
  Cu  Cu8  1  0.99920352  0.99999399  -0.00000000  1.0

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