Gd3AlN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069273 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Gd3AlN

MP-ID

mp-1069273

Elements

Sites

Density

5.1679

g/cm³

Volume

164.75

Å³

Cell a

5.4820

Cell b

5.4820

Cell c

5.4820

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
16.17	5.4820	39.2	(1,0,0)
22.94	3.8764	15.2	(1,1,0)
28.19	3.1651	100.0	(1,1,1)
32.67	2.7410	64.2	(2,0,0)
36.66	2.4516	20.9	(2,1,0)
40.30	2.2380	7.5	(2,1,1)
46.88	1.9382	46.6	(2,2,0)
49.91	1.8274	11.1	(3,0,0)
52.81	1.7336	3.6	(3,1,0)
55.60	1.6529	44.7	(3,1,1)
58.31	1.5825	16.1	(2,2,2)
60.93	1.5205	4.9	(3,2,0)
63.49	1.4651	4.2	(3,2,1)
68.46	1.3705	7.4	(4,0,0)
70.88	1.3296	6.3	(4,1,0)
73.26	1.2921	2.1	(4,1,1)
75.61	1.2577	17.9	(3,3,1)
77.94	1.2258	20.6	(4,2,0)
80.25	1.1963	4.5	(4,2,1)
82.54	1.1688	1.0	(3,3,2)
87.09	1.1190	16.0	(4,2,2)
89.36	1.0964	2.3	(5,0,0)

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Energy Properties

Formation Energy/atom

1.01632

eV/atom

Energy/atom

-28.19406

eV/atom

Energy above Hull

1.9165

eV/atom

Uncorrected Energy

-9.7438

eV/atom

Volume/atom

32.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9083

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.132980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

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

0.1136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7129

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.003

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Gd · 0.600

Related Tasks

Related computation task IDs (5)

aaaciwda aaadwblf aaaeahoe aaaepqzp aaafbike

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069273

Reference Citation

The crystal structure and related material properties of Gd3AlN were obtained from the Materials Project database (MP-ID: mp-1069273, 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_Gd3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48204300
_cell_length_b   5.48204300
_cell_length_c   5.48204300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3AlN
_chemical_formula_sum   'Gd3 Al1 N1'
_cell_volume   164.75071695
_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  0.50000000  0.50000000  0.00000000  1.0
  Gd  Gd1  1  0.50000000  0.00000000  0.50000000  1.0
  Gd  Gd2  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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