GdAl3Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076933 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

GdAl3Cu

MP-ID

mp-1076933

Elements

Sites

Density

5.4969

g/cm³

Volume

91.15

Å³

Cell a

6.0563

Cell b

6.0563

Cell c

6.0563

α Angle

139.95

β Angle

139.95

γ Angle

57.93

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
16.73	5.2988	38.7	(1,1,-1)
23.03	3.8623	45.7	(1,0,0)
30.48	2.9328	54.3	(0,0,1)
33.32	2.6893	100.0	(2,1,-1)
33.83	2.6494	8.2	(2,2,-2)
34.97	2.5660	94.7	(1,1,0)
43.65	2.0738	48.3	(1,-1,1)
47.06	1.9312	11.8	(2,0,0)
48.22	1.8874	41.9	(3,2,-2)
49.91	1.8271	12.1	(1,0,1)
51.76	1.7663	1.6	(3,3,-3)
56.00	1.6422	44.6	(2,1,0)
56.34	1.6330	7.9	(3,1,-1)
61.26	1.5131	15.4	(3,3,-2)
63.43	1.4664	15.5	(0,0,2)
65.65	1.4222	4.4	(4,3,-3)
66.12	1.4133	4.2	(1,1,1)
67.05	1.3958	30.5	(3,2,-1)
68.44	1.3709	2.4	(2,-1,1)
69.96	1.3447	2.6	(4,2,-2)
71.18	1.3247	4.5	(4,4,-4)
72.00	1.3116	8.8	(1,-1,2)
73.57	1.2874	9.7	(3,0,0)
73.87	1.2830	3.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.48077

eV/atom

Energy/atom

-15.36879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3688

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1177

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.078090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.740%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2233

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Al-based Alloy

Matrix Element

Al · 0.600

Related Tasks

Related computation task IDs (5)

aaadmons aaadsudp aaaemftg aaaeuwlr aaafwxxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076933

Reference Citation

The crystal structure and related material properties of GdAl3Cu were obtained from the Materials Project database (MP-ID: mp-1076933, 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_GdAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05630175
_cell_length_b   6.05630175
_cell_length_c   6.05630175
_cell_angle_alpha   139.95145582
_cell_angle_beta   139.95145582
_cell_angle_gamma   57.92701340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdAl3Cu
_chemical_formula_sum   'Gd1 Al3 Cu1'
_cell_volume   91.15251225
_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  0.00078957  0.00078957  0.00000000  1.0
  Al  Al1  1  0.40805839  0.40805839  -0.00000000  1.0
  Al  Al2  1  0.24896763  0.74896763  0.50000000  1.0
  Al  Al3  1  0.74896763  0.24896763  0.50000000  1.0
  Cu  Cu4  1  0.62921679  0.62921679  0.00000000  1.0

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