GdAlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018704 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdAlZn

MP-ID

mp-1018704

Elements

Sites

Density

6.5842

g/cm³

Volume

125.92

Å³

Cell a

4.4977

Cell b

4.4992

Cell c

7.1842

α Angle

90.01

β Angle

89.99

γ Angle

119.99

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
22.82	3.8970	72.1	(0,1,-1,0)
22.83	3.8957	72.0	(1,0,-1,0)
22.83	3.8955	71.9	(1,-1,0,0)
24.79	3.5921	16.1	(0,0,0,2)
26.01	3.4256	7.0	(0,1,-1,-1)
26.01	3.4254	7.0	(0,1,-1,1)
26.02	3.4247	7.0	(1,0,-1,1)
26.02	3.4247	7.0	(1,-1,0,1)
26.02	3.4245	7.0	(1,0,-1,-1)
26.02	3.4242	7.0	(1,-1,0,-1)
33.94	2.6413	99.9	(0,1,-1,-2)
33.94	2.6411	99.9	(0,1,-1,2)
33.94	2.6410	100.0	(1,-1,0,2)
33.95	2.6409	100.0	(1,0,-1,2)
33.95	2.6407	100.0	(1,0,-1,-2)
33.95	2.6405	100.0	(1,-1,0,-2)
40.08	2.2497	97.4	(1,1,-2,0)
40.08	2.2496	97.4	(1,-2,1,0)
40.10	2.2488	97.3	(2,-1,-1,0)
44.40	2.0404	1.7	(0,1,-1,-3)
44.40	2.0402	1.7	(1,-1,0,3)
44.40	2.0402	1.7	(0,1,-1,3)
44.40	2.0402	1.7	(1,0,-1,3)
44.41	2.0400	1.7	(1,0,-1,-3)

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Energy Properties

Formation Energy/atom

-0.47204

eV/atom

Energy/atom

-20.15194

eV/atom

Energy above Hull

0.0124

eV/atom

Uncorrected Energy

-20.1519

eV/atom

Volume/atom

20.99

Å³

c/a Ratio

1.5973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.1836

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.120580

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

0.3609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2034

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.089

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.421

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkid aaadrdnm aaaeklap aaaeukdo aaafbwja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018704

Reference Citation

The crystal structure and related material properties of GdAlZn were obtained from the Materials Project database (MP-ID: mp-1018704, 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_GdAlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49768195
_cell_length_b   4.49918534
_cell_length_c   7.18415207
_cell_angle_alpha   90.00817620
_cell_angle_beta   89.99203847
_cell_angle_gamma   119.98514106
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdAlZn
_chemical_formula_sum   'Gd2 Al2 Zn2'
_cell_volume   125.91972749
_cell_formula_units_Z   2
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  0.00000286  0.00000860  0.49998815  1.0
  Gd  Gd1  1  0.00000217  0.00000760  0.00001012  1.0
  Al  Al2  1  0.33340897  0.66678501  0.25000046  1.0
  Al  Al3  1  0.66658652  0.33318495  0.74996655  1.0
  Zn  Zn4  1  0.33337535  0.66677404  0.75000959  1.0
  Zn  Zn5  1  0.66662612  0.33323980  0.25002712  1.0

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